(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

C78H126O19 — CID 157306554

IUPAC(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
SMILESCCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O5.C16H26O4.C16H26O3.C15H24O4.C15H24O3/c1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)12(16)19-15-6-11-4-13(17,8-15)7-14(18,5-11)9-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-11,17-18H,3-9H2,1-2H3;10-12,17H,3-9H2,1-2H3
InChIKeyBCNRWPOOPLKPHD-UHFFFAOYSA-N
MW1367.85 g/mol
LogP10.93
Rot. Bonds15

About (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

(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 (PubChem CID 157306554) has the molecular formula C78H126O19 and a molecular weight of 1367.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157306554
Molecular FormulaC78H126O19
Molecular Weight1367.85 g/mol
Exact Mass1366.89
IUPAC Name(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
SMILESCCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C16H26O5.C16H26O4.C16H26O3.C15H24O4.C15H24O3/c1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)12(16)19-15-6-11-4-13(17,8-15)7-14(18,5-11)9-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-11,17-18H,3-9H2,1-2H3;10-12,17H,3-9H2,1-2H3
InChIKeyBCNRWPOOPLKPHD-UHFFFAOYSA-N
XLogP10.93
TPSA313.57 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.85
LogP ≤ 510.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (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?
The InChIKey is BCNRWPOOPLKPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5.C16H26O4.C16H26O3.C15H24O4.C15H24O3/c1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-3-10(2)12(16)19-15-6-11-4-13(17,8-15)7-14(18,5-11)9-15;1-3-10(2)13(16)18-15-7-11-4-12(8-15)6-14(17,5-11)9-15/h18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;11-12,18H,4-10H2,1-3H3;10-11,17-18H,3-9H2,1-2H3;10-12,17H,3-9H2,1-2H3.
What are the key properties of (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?
(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 has a molecular weight of 1367.85 g/mol, XLogP of 10.93, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157306554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).