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

C29H42O6S — CID 139637455

IUPACmethyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCCCC(C)C[C@H](O)/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/c1-4-9-20(2)16-23(30)14-15-25-26-18-22(17-21(26)19-27(25)31)28(12-8-13-29(32)35-3)36(33,34)24-10-6-5-7-11-24/h5-7,10-11,14-15,17,20-21,23,25-28,30-31H,4,8-9,12-13,16,18-19H2,1-3H3/b15-14+/t20?,21-,23+,25-,26-,27+,28?/m0/s1
InChIKeyPLRBSSOPQWPCCQ-HEIFGLBQSA-N
MW518.72 g/mol
LogP4.86
Rot. Bonds13

About methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (PubChem CID 139637455) 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,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
PubChem CID139637455
Molecular FormulaC29H42O6S
Molecular Weight518.72 g/mol
Exact Mass518.27
IUPAC Namemethyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate
SMILESCCCC(C)C[C@H](O)/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/c1-4-9-20(2)16-23(30)14-15-25-26-18-22(17-21(26)19-27(25)31)28(12-8-13-29(32)35-3)36(33,34)24-10-6-5-7-11-24/h5-7,10-11,14-15,17,20-21,23,25-28,30-31H,4,8-9,12-13,16,18-19H2,1-3H3/b15-14+/t20?,21-,23+,25-,26-,27+,28?/m0/s1
InChIKeyPLRBSSOPQWPCCQ-HEIFGLBQSA-N
XLogP4.86
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.72
LogP ≤ 54.86
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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate with MolForge

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Related Compounds

2-[2-[2-(Benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835961
2-[2-[2-(Benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835962
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
(E)-7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxo-3-phenylsulfanylcyclopentyl]hept-5-enoic acid
CID 20390711
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
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
CID 22791739
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]cyclopentyl]heptanoic acid
CID 22791740
7-[(1R,2R,3R)-3-hydroxy-2-[(E)-8-(4-methylphenyl)sulfinyloct-2-enyl]-5-oxocyclopentyl]heptanoic acid
CID 22791741
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate (CID 139637455) is methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is CCCC(C)C[C@H](O)/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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate?
The InChIKey is PLRBSSOPQWPCCQ-HEIFGLBQSA-N. The full InChI is InChI=1S/C29H42O6S/c1-4-9-20(2)16-23(30)14-15-25-26-18-22(17-21(26)19-27(25)31)28(12-8-13-29(32)35-3)36(33,34)24-10-6-5-7-11-24/h5-7,10-11,14-15,17,20-21,23,25-28,30-31H,4,8-9,12-13,16,18-19H2,1-3H3/b15-14+/t20?,21-,23+,25-,26-,27+,28?/m0/s1.
What are the key properties of methyl 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-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,3S)-3-hydroxy-5-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 4.86, 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,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-5-(benzenesulfonyl)pentanoate is sourced from PubChem (CID 139637455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).