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

C29H42O6S — CID 139637458

IUPACmethyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCCCC[C@@](C)(O)C/C=C/[C@H]1[C@H]2CC(C(CCCC(=O)OC)S(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C29H42O6S/c1-4-5-16-29(2,32)17-10-13-24-25-19-22(18-21(25)20-26(24)30)27(14-9-15-28(31)35-3)36(33,34)23-11-7-6-8-12-23/h6-8,10-13,18,21,24-27,30,32H,4-5,9,14-17,19-20H2,1-3H3/b13-10+/t21-,24-,25-,26+,27?,29+/m0/s1
InChIKeyDOIHBHUBPQYQNN-RSETYJNASA-N
MW518.72 g/mol
LogP5.00
Rot. Bonds13

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

methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (PubChem CID 139637458) has the molecular formula C29H42O6S and a molecular weight of 518.72 g/mol. Its IUPAC name is methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
PubChem CID139637458
Molecular FormulaC29H42O6S
Molecular Weight518.72 g/mol
Exact Mass518.27
IUPAC Namemethyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCCCC[C@@](C)(O)C/C=C/[C@H]1[C@H]2CC(C(CCCC(=O)OC)S(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C29H42O6S/c1-4-5-16-29(2,32)17-10-13-24-25-19-22(18-21(25)20-26(24)30)27(14-9-15-28(31)35-3)36(33,34)23-11-7-6-8-12-23/h6-8,10-13,18,21,24-27,30,32H,4-5,9,14-17,19-20H2,1-3H3/b13-10+/t21-,24-,25-,26+,27?,29+/m0/s1
InChIKeyDOIHBHUBPQYQNN-RSETYJNASA-N
XLogP5.00
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
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)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate with MolForge

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Related Compounds

7-[(1S,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
CID 89925201
methyl 7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945657
7-[(3R)-2-[4-(2-fluorophenyl)sulfanyl-3-methoxybutyl]-3-hydroxycyclopentyl]heptanoic acid
CID 141945661
7-[(2R,3R,5S)-2-[4-(3-fluorophenyl)sulfonyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 141945668
methyl 7-[(2R,3R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxycyclopentyl]heptanoate
CID 141945835
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-2-hydroxy-3-methylcycloheptane-1-carboxylate
CID 135010534
methyl (1S,2S,3R,5S)-5-(benzenesulfonyl)-3-butyl-2-hydroxycycloheptane-1-carboxylate
CID 135010588
tert-butyl 6-[(1R,5S)-1-(benzenesulfinyl)-5-hydroxycyclopent-2-en-1-yl]hexanoate
CID 135048527
methyl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
CID 15885560
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636537
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-oxooctyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636539
2-[2-[2-(Benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835961

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (CID 139637458) is methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate.
What is the SMILES notation for methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The canonical SMILES for methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H]2CC(C(CCCC(=O)OC)S(=O)(=O)c3ccccc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The InChIKey is DOIHBHUBPQYQNN-RSETYJNASA-N. The full InChI is InChI=1S/C29H42O6S/c1-4-5-16-29(2,32)17-10-13-24-25-19-22(18-21(25)20-26(24)30)27(14-9-15-28(31)35-3)36(33,34)23-11-7-6-8-12-23/h6-8,10-13,18,21,24-27,30,32H,4-5,9,14-17,19-20H2,1-3H3/b13-10+/t21-,24-,25-,26+,27?,29+/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate has a molecular weight of 518.72 g/mol, XLogP of 5.00, 13 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)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is sourced from PubChem (CID 139637458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).