methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate

C30H42O6S — CID 139637459

IUPACmethyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCOC(=O)CCCC(C1=C[C@H]2C[C@@H](O)[C@@H](/C=C/[C@@](C)(O)C3CCCCC3)[C@H]2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H42O6S/c1-30(33,23-10-5-3-6-11-23)17-16-25-26-19-22(18-21(26)20-27(25)31)28(14-9-15-29(32)36-2)37(34,35)24-12-7-4-8-13-24/h4,7-8,12-13,16-18,21,23,25-28,31,33H,3,5-6,9-11,14-15,19-20H2,1-2H3/b17-16+/t21-,25-,26-,27+,28?,30+/m0/s1
InChIKeyUQKFZCZIDYYGRE-VPZZBSGYSA-N
MW530.73 g/mol
LogP5.00
Rot. Bonds10

About methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate

methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (PubChem CID 139637459) has the molecular formula C30H42O6S and a molecular weight of 530.73 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
PubChem CID139637459
Molecular FormulaC30H42O6S
Molecular Weight530.73 g/mol
Exact Mass530.27
IUPAC Namemethyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCOC(=O)CCCC(C1=C[C@H]2C[C@@H](O)[C@@H](/C=C/[C@@](C)(O)C3CCCCC3)[C@H]2C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H42O6S/c1-30(33,23-10-5-3-6-11-23)17-16-25-26-19-22(18-21(26)20-27(25)31)28(14-9-15-29(32)36-2)37(34,35)24-12-7-4-8-13-24/h4,7-8,12-13,16-18,21,23,25-28,31,33H,3,5-6,9-11,14-15,19-20H2,1-2H3/b17-16+/t21-,25-,26-,27+,28?,30+/m0/s1
InChIKeyUQKFZCZIDYYGRE-VPZZBSGYSA-N
XLogP5.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate with MolForge

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Related Compounds

tert-butyl (2S,3R)-3-(benzenesulfonyl)-2-[(S)-hydroxy(phenyl)methyl]butanoate
CID 10524449
2-[2-[2-(Benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835961
2-[2-[2-(Benzenesulfonyl)-3-cyclopentyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836046
2-[2-[2-(Benzenesulfonyl)-4-methyl-3-oxononyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836066
2-[2-[2-(Benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19836149
7-[(1R,2S,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
CID 22791736
7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
CID 22791737
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoate
CID 22791756
methyl 7-[(1R,2S,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
CID 22792214
methyl 7-[(1R,2R,5R)-2-hydroxy-5-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
CID 22792215
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
CID 22792216
methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoate
CID 22792217

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (CID 139637459) is methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is COC(=O)CCCC(C1=C[C@H]2C[C@@H](O)[C@@H](/C=C/[C@@](C)(O)C3CCCCC3)[C@H]2C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The InChIKey is UQKFZCZIDYYGRE-VPZZBSGYSA-N. The full InChI is InChI=1S/C30H42O6S/c1-30(33,23-10-5-3-6-11-23)17-16-25-26-19-22(18-21(26)20-27(25)31)28(14-9-15-29(32)36-2)37(34,35)24-12-7-4-8-13-24/h4,7-8,12-13,16-18,21,23,25-28,31,33H,3,5-6,9-11,14-15,19-20H2,1-2H3/b17-16+/t21-,25-,26-,27+,28?,30+/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate has a molecular weight of 530.73 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,5R,6S,6aS)-6-[(E,3S)-3-cyclohexyl-3-hydroxybut-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is sourced from PubChem (CID 139637459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).