[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate

C24H36O4 — CID 6711898

IUPAC[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
SMILESCC(=O)OCC1=CC2CCC3C(C)(CCC[C@]3(C)COC(C)=O)C23CC[C@H]1C3
InChIInChI=1S/C24H36O4/c1-16(25)27-14-19-12-20-6-7-21-22(3,15-28-17(2)26)9-5-10-23(21,4)24(20)11-8-18(19)13-24/h12,18,20-21H,5-11,13-15H2,1-4H3/t18-,20?,21?,22+,23?,24?/m0/s1
InChIKeyWZVZCBSJYOTHKJ-AVOLGYPTSA-N
MW388.55 g/mol
LogP5.06
Rot. Bonds4

About [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate

[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate (PubChem CID 6711898) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate.

Molecular Properties

Compound Name[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
PubChem CID6711898
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
SMILESCC(=O)OCC1=CC2CCC3C(C)(CCC[C@]3(C)COC(C)=O)C23CC[C@H]1C3
InChIInChI=1S/C24H36O4/c1-16(25)27-14-19-12-20-6-7-21-22(3,15-28-17(2)26)9-5-10-23(21,4)24(20)11-8-18(19)13-24/h12,18,20-21H,5-11,13-15H2,1-4H3/t18-,20?,21?,22+,23?,24?/m0/s1
InChIKeyWZVZCBSJYOTHKJ-AVOLGYPTSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate?
The IUPAC name of [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate (CID 6711898) is [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate.
What is the SMILES notation for [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate?
The canonical SMILES for [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate is CC(=O)OCC1=CC2CCC3C(C)(CCC[C@]3(C)COC(C)=O)C23CC[C@H]1C3.
What is the InChIKey of [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate?
The InChIKey is WZVZCBSJYOTHKJ-AVOLGYPTSA-N. The full InChI is InChI=1S/C24H36O4/c1-16(25)27-14-19-12-20-6-7-21-22(3,15-28-17(2)26)9-5-10-23(21,4)24(20)11-8-18(19)13-24/h12,18,20-21H,5-11,13-15H2,1-4H3/t18-,20?,21?,22+,23?,24?/m0/s1.
What are the key properties of [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate?
[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate has a molecular weight of 388.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate is sourced from PubChem (CID 6711898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).