[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate

C19H32O4 — CID 11141892

IUPAC[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@]2(O)C[C@@H](C3CCC(O)CC3)CC[C@]12C
InChIInChI=1S/C19H32O4/c1-13(20)23-12-16-8-10-19(22)11-15(7-9-18(16,19)2)14-3-5-17(21)6-4-14/h14-17,21-22H,3-12H2,1-2H3/t14?,15-,16+,17?,18+,19-/m0/s1
InChIKeyQTFRWHBKFZUAHL-UJZOANHMSA-N
MW324.46 g/mol
LogP3.05
Rot. Bonds3

About [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate

[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate (PubChem CID 11141892) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate
PubChem CID11141892
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@]2(O)C[C@@H](C3CCC(O)CC3)CC[C@]12C
InChIInChI=1S/C19H32O4/c1-13(20)23-12-16-8-10-19(22)11-15(7-9-18(16,19)2)14-3-5-17(21)6-4-14/h14-17,21-22H,3-12H2,1-2H3/t14?,15-,16+,17?,18+,19-/m0/s1
InChIKeyQTFRWHBKFZUAHL-UJZOANHMSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate with MolForge

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Related Compounds

[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate
CID 57141616
5-cyclohexyl-1,7a-dimethyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol;oxalic acid
CID 162320524
[(1R,8R)-5,5,11,11-tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl]methyl acetate
CID 166917665
(1,3-dihydroxy-2,2-dimethylcyclopentyl)methyl acetate
CID 156768140
6-oxaspiro[2.5]octan-2-ylmethyl acetate
CID 131042123
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
(1S,3S,7S)-3-[4-(ethoxymethyl)-4-hydroxycyclohexyl]-1,6-dimethylbicyclo[4.1.0]heptan-7-ol
CID 163850152
cyclopropylmethyl acetate
CID 538333
[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
CID 102057388
[(3Z)-3-(1-acetyloxypropan-2-ylidene)-2,2-dimethylcyclobutyl]methyl acetate
CID 155766065
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate?
The IUPAC name of [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate (CID 11141892) is [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate?
The canonical SMILES for [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@]2(O)C[C@@H](C3CCC(O)CC3)CC[C@]12C.
What is the InChIKey of [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate?
The InChIKey is QTFRWHBKFZUAHL-UJZOANHMSA-N. The full InChI is InChI=1S/C19H32O4/c1-13(20)23-12-16-8-10-19(22)11-15(7-9-18(16,19)2)14-3-5-17(21)6-4-14/h14-17,21-22H,3-12H2,1-2H3/t14?,15-,16+,17?,18+,19-/m0/s1.
What are the key properties of [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate?
[(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate has a molecular weight of 324.46 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5S,7aR)-3a-hydroxy-5-(4-hydroxycyclohexyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-1-yl]methyl acetate is sourced from PubChem (CID 11141892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).