[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate

C27H36O6 — CID 56666430

IUPAC[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
SMILESC[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1
InChIInChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1
InChIKeyVNIWCINJZQJXFB-GIXUWZPISA-N
MW456.58 g/mol
LogP3.01
Rot. Bonds6

About [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate

[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate (PubChem CID 56666430) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
PubChem CID56666430
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate
SMILESC[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1
InChIInChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1
InChIKeyVNIWCINJZQJXFB-GIXUWZPISA-N
XLogP3.01
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate?
The IUPAC name of [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate (CID 56666430) is [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate.
What is the SMILES notation for [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate?
The canonical SMILES for [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate is C[C@@H](CO)C1=C2[C@H]3C[C@H](O)C(COC(=O)c4ccccc4)=C[C@H](O)[C@]3(C)CC[C@@]2(CO)CC1.
What is the InChIKey of [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate?
The InChIKey is VNIWCINJZQJXFB-GIXUWZPISA-N. The full InChI is InChI=1S/C27H36O6/c1-17(14-28)20-8-9-27(16-29)11-10-26(2)21(24(20)27)13-22(30)19(12-23(26)31)15-33-25(32)18-6-4-3-5-7-18/h3-7,12,17,21-23,28-31H,8-11,13-16H2,1-2H3/t17-,21+,22-,23-,26+,27+/m0/s1.
What are the key properties of [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate?
[(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate has a molecular weight of 456.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5aR,6S,9S,10aR)-6,9-dihydroxy-3a-(hydroxymethyl)-1-[(2R)-1-hydroxypropan-2-yl]-5a-methyl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-8-yl]methyl benzoate is sourced from PubChem (CID 56666430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).