(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate

C85H140O21 — CID 90843040

IUPAC(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C19H32O4.C18H30O4.C17H28O4.C16H26O4.C15H24O5/c1-4-6-7-16(3,5-2)15(20)23-19-10-14-8-17(21,12-19)11-18(22,9-14)13-19;1-4-6-15(3,5-2)14(19)22-18-9-13-7-16(20,11-18)10-17(21,8-13)12-18;1-4-14(3,5-2)13(18)21-17-8-12-6-15(19,10-17)9-16(20,7-12)11-17;1-3-14(2,10-17)13(18)20-16-7-11-4-12(8-16)6-15(19,5-11)9-16;1-3-10(2)11(16)20-15-7-12(17)4-13(18,8-15)6-14(19,5-12)9-15/h14,21-22H,4-13H2,1-3H3;13,20-21H,4-12H2,1-3H3;12,19-20H,4-11H2,1-3H3;11-12,17,19H,3-10H2,1-2H3;10,17-19H,3-9H2,1-2H3
InChIKeyLSDOXIONOHBNSZ-UHFFFAOYSA-N
MW1498.03 g/mol
LogP11.74
Rot. Bonds22

About (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate

(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate (PubChem CID 90843040) has the molecular formula C85H140O21 and a molecular weight of 1498.03 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
PubChem CID90843040
Molecular FormulaC85H140O21
Molecular Weight1498.03 g/mol
Exact Mass1496.99
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C19H32O4.C18H30O4.C17H28O4.C16H26O4.C15H24O5/c1-4-6-7-16(3,5-2)15(20)23-19-10-14-8-17(21,12-19)11-18(22,9-14)13-19;1-4-6-15(3,5-2)14(19)22-18-9-13-7-16(20,11-18)10-17(21,8-13)12-18;1-4-14(3,5-2)13(18)21-17-8-12-6-15(19,10-17)9-16(20,7-12)11-17;1-3-14(2,10-17)13(18)20-16-7-11-4-12(8-16)6-15(19,5-11)9-16;1-3-10(2)11(16)20-15-7-12(17)4-13(18,8-15)6-14(19,5-12)9-15/h14,21-22H,4-13H2,1-3H3;13,20-21H,4-12H2,1-3H3;12,19-20H,4-11H2,1-3H3;11-12,17,19H,3-10H2,1-2H3;10,17-19H,3-9H2,1-2H3
InChIKeyLSDOXIONOHBNSZ-UHFFFAOYSA-N
XLogP11.74
TPSA354.03 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001498.03
LogP ≤ 511.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate with MolForge

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
1-O-(3-hydroxy-1-adamantyl) 7-O-(1-methylcyclopentyl) 6-ethyl-2,2,6-trimethylheptanedioate
CID 147898263
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 161255801
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate (CID 90843040) is (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate is CCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCCCC(C)(CC)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate?
The InChIKey is LSDOXIONOHBNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4.C18H30O4.C17H28O4.C16H26O4.C15H24O5/c1-4-6-7-16(3,5-2)15(20)23-19-10-14-8-17(21,12-19)11-18(22,9-14)13-19;1-4-6-15(3,5-2)14(19)22-18-9-13-7-16(20,11-18)10-17(21,8-13)12-18;1-4-14(3,5-2)13(18)21-17-8-12-6-15(19,10-17)9-16(20,7-12)11-17;1-3-14(2,10-17)13(18)20-16-7-11-4-12(8-16)6-15(19,5-11)9-16;1-3-10(2)11(16)20-15-7-12(17)4-13(18,8-15)6-14(19,5-12)9-15/h14,21-22H,4-13H2,1-3H3;13,20-21H,4-12H2,1-3H3;12,19-20H,4-11H2,1-3H3;11-12,17,19H,3-10H2,1-2H3;10,17-19H,3-9H2,1-2H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate?
(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate has a molecular weight of 1498.03 g/mol, XLogP of 11.74, 22 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 90843040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).