[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate

C20H28O5 — CID 57141616

IUPAC[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@]2(O)C[C@@](O)(c3cccc(CO)c3)CC[C@]12C
InChIInChI=1S/C20H28O5/c1-14(22)25-12-17-6-7-20(24)13-19(23,9-8-18(17,20)2)16-5-3-4-15(10-16)11-21/h3-5,10,17,21,23-24H,6-9,11-13H2,1-2H3/t17-,18-,19-,20+/m1/s1
InChIKeyWRXUUVOULQKSAE-WTGUMLROSA-N
MW348.44 g/mol
LogP2.26
Rot. Bonds4

About [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate

[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate (PubChem CID 57141616) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate
PubChem CID57141616
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate
SMILESCC(=O)OC[C@H]1CC[C@]2(O)C[C@@](O)(c3cccc(CO)c3)CC[C@]12C
InChIInChI=1S/C20H28O5/c1-14(22)25-12-17-6-7-20(24)13-19(23,9-8-18(17,20)2)16-5-3-4-15(10-16)11-21/h3-5,10,17,21,23-24H,6-9,11-13H2,1-2H3/t17-,18-,19-,20+/m1/s1
InChIKeyWRXUUVOULQKSAE-WTGUMLROSA-N
XLogP2.26
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2R,3R,4S)-3-[[3-(2-hydroxyethyl)phenyl]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methyl acetate
CID 22843177
[3-[1-(methoxymethyl)cyclopropyl]phenyl]methanol
CID 117115755
1-[3-(fluoromethyl)phenyl]cyclopropan-1-ol
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4-methoxy-1-[3-(2-methylpropyl)phenyl]cyclohexan-1-ol
CID 116542858
3,3-dimethyl-1-(3-propylphenyl)cyclohexan-1-ol
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1-[3-(2-methoxy-2-methylpropyl)phenyl]cyclopropan-1-ol
CID 117117355
[(1R,2R)-2-[3-(bromomethyl)phenyl]-2-hydroxycyclohexyl] acetate
CID 23240222
(3R,4S)-3-hydroxy-3-[3-(hydroxymethyl)phenyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 70394822
4-[3-(aminomethyl)phenyl]piperidin-4-ol;toluene
CID 174508094
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxy-6-[3-[[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methyl]phenyl]oxan-2-yl]methyl acetate
CID 67041498
4-ethyl-1-(3-propylphenyl)cyclohexan-1-ol
CID 116542251
1-(3-cyclobutylphenyl)-3,3-dimethylcyclopentan-1-ol
CID 114601509

Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate?
The IUPAC name of [(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) is [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate.
What is the SMILES notation for [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate?
The canonical SMILES for [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate is CC(=O)OC[C@H]1CC[C@]2(O)C[C@@](O)(c3cccc(CO)c3)CC[C@]12C.
What is the InChIKey of [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate?
The InChIKey is WRXUUVOULQKSAE-WTGUMLROSA-N. The full InChI is InChI=1S/C20H28O5/c1-14(22)25-12-17-6-7-20(24)13-19(23,9-8-18(17,20)2)16-5-3-4-15(10-16)11-21/h3-5,10,17,21,23-24H,6-9,11-13H2,1-2H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate?
[(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate has a molecular weight of 348.44 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,5R,7aR)-3a,5-dihydroxy-5-[3-(hydroxymethyl)phenyl]-7a-methyl-1,2,3,4,6,7-hexahydroinden-1-yl]methyl acetate is sourced from PubChem (CID 57141616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).