(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one

C22H30O3 — CID 123521287

IUPAC(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
SMILESC[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)C=CCO
InChIInChI=1S/C22H30O3/c1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/t15?,16?,17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyQJPAOSSLNLLRCG-NZPGJYTISA-N
MW342.48 g/mol
LogP3.26
Rot. Bonds2

About (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one

(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one (PubChem CID 123521287) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one.

Molecular Properties

Compound Name(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
PubChem CID123521287
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
SMILESC[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)C=CCO
InChIInChI=1S/C22H30O3/c1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/t15?,16?,17?,18?,19?,20?,21-,22-/m0/s1
InChIKeyQJPAOSSLNLLRCG-NZPGJYTISA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one?
The IUPAC name of (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one (CID 123521287) is (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one.
What is the SMILES notation for (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one?
The canonical SMILES for (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one is C[C@]12CCC3C4CCC(=O)C=C4CCC3C1C1CC1[C@@]2(O)C=CCO.
What is the InChIKey of (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one?
The InChIKey is QJPAOSSLNLLRCG-NZPGJYTISA-N. The full InChI is InChI=1S/C22H30O3/c1-21-9-7-16-15-6-4-14(24)11-13(15)3-5-17(16)20(21)18-12-19(18)22(21,25)8-2-10-23/h2,8,11,15-20,23,25H,3-7,9-10,12H2,1H3/t15?,16?,17?,18?,19?,20?,21-,22-/m0/s1.
What are the key properties of (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one?
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one has a molecular weight of 342.48 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one is sourced from PubChem (CID 123521287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).