[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate

C44H72O8 — CID 123383903

IUPAC[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC12CC3CC(O)(C1)CC(OC1CCCOC1OC14CC5CC(CC(OC(=O)C(C)(C(C)C)C(C)C)(C5)C1)C4)(C3)C2)C(C)C
InChIInChI=1S/C44H72O8/c1-27(2)15-38(9,28(3)4)36(45)51-44-22-33-16-40(47,24-44)23-43(21-33,26-44)49-34-12-11-13-48-35(34)50-41-17-31-14-32(18-41)20-42(19-31,25-41)52-37(46)39(10,29(5)6)30(7)8/h27-35,47H,11-26H2,1-10H3
InChIKeyQSVVCMQHTKQOSK-UHFFFAOYSA-N
MW729.05 g/mol
LogP8.94
Rot. Bonds13

About [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate

[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 123383903) has the molecular formula C44H72O8 and a molecular weight of 729.05 g/mol. Its IUPAC name is [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID123383903
Molecular FormulaC44H72O8
Molecular Weight729.05 g/mol
Exact Mass728.52
IUPAC Name[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C)(C(=O)OC12CC3CC(O)(C1)CC(OC1CCCOC1OC14CC5CC(CC(OC(=O)C(C)(C(C)C)C(C)C)(C5)C1)C4)(C3)C2)C(C)C
InChIInChI=1S/C44H72O8/c1-27(2)15-38(9,28(3)4)36(45)51-44-22-33-16-40(47,24-44)23-43(21-33,26-44)49-34-12-11-13-48-35(34)50-41-17-31-14-32(18-41)20-42(19-31,25-41)52-37(46)39(10,29(5)6)30(7)8/h27-35,47H,11-26H2,1-10H3
InChIKeyQSVVCMQHTKQOSK-UHFFFAOYSA-N
XLogP8.94
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.05
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343077
3-O-(3-hydroxy-1-adamantyl) 5-O-[2-(3-hydroxy-1-adamantyl)-3-methylbutan-2-yl] 1-O-(oxan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20622083
(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
CID 18336296
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123918559
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3,7-dihydroxy-1-tricyclo[5.3.1.03,9]undecanyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 123488126

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate (CID 123383903) is [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate is CC(C)CC(C)(C(=O)OC12CC3CC(O)(C1)CC(OC1CCCOC1OC14CC5CC(CC(OC(=O)C(C)(C(C)C)C(C)C)(C5)C1)C4)(C3)C2)C(C)C.
What is the InChIKey of [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is QSVVCMQHTKQOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H72O8/c1-27(2)15-38(9,28(3)4)36(45)51-44-22-33-16-40(47,24-44)23-43(21-33,26-44)49-34-12-11-13-48-35(34)50-41-17-31-14-32(18-41)20-42(19-31,25-41)52-37(46)39(10,29(5)6)30(7)8/h27-35,47H,11-26H2,1-10H3.
What are the key properties of [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate?
[3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 729.05 g/mol, XLogP of 8.94, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxy-1-adamantyl]oxy]oxan-3-yl]oxy-5-hydroxy-1-adamantyl] 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123383903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).