methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate

C37H58O6S — CID 134928184

IUPACmethyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2C3CCC(C(C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26?,27-,28+,29-,31?,32?,33?,34?,36+,37-/m0/s1
InChIKeyMPKGOFCJSBJMSN-LDRJYINJSA-N
MW630.93 g/mol
LogP8.44
Rot. Bonds12

About methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate

methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate (PubChem CID 134928184) has the molecular formula C37H58O6S and a molecular weight of 630.93 g/mol. Its IUPAC name is methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
PubChem CID134928184
Molecular FormulaC37H58O6S
Molecular Weight630.93 g/mol
Exact Mass630.40
IUPAC Namemethyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
SMILESCOC(=O)C[C@@H]1CCC2C3CCC(C(C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1
InChIInChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26?,27-,28+,29-,31?,32?,33?,34?,36+,37-/m0/s1
InChIKeyMPKGOFCJSBJMSN-LDRJYINJSA-N
XLogP8.44
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The IUPAC name of methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate (CID 134928184) is methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate is COC(=O)C[C@@H]1CCC2C3CCC(C(C)CCCC(C)C)[C@@]3(C)CCC2[C@@]1(C)C[C@H]1C[C@@H](CS(=O)(=O)c2ccccc2)OO1.
What is the InChIKey of methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
The InChIKey is MPKGOFCJSBJMSN-LDRJYINJSA-N. The full InChI is InChI=1S/C37H58O6S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27(21-35(38)41-6)37(5,34(31)19-20-36(32,33)4)23-28-22-29(43-42-28)24-44(39,40)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26?,27-,28+,29-,31?,32?,33?,34?,36+,37-/m0/s1.
What are the key properties of methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate?
methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate has a molecular weight of 630.93 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6S,7S)-6-[[(3S,5S)-5-(benzenesulfonylmethyl)dioxolan-3-yl]methyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate is sourced from PubChem (CID 134928184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).