methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate

C30H46O4S — CID 15867809

IUPACmethyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C30H46O4S/c1-4-5-12-23(2)21-26(31)18-19-27-28(32)22-25(17-16-24-13-8-6-9-14-24)30(27)35-20-11-7-10-15-29(33)34-3/h6,8-9,13-14,18-19,23,26-28,31-32H,4-5,7,10-12,15-17,20-22H2,1-3H3/b19-18+/t23-,26-,27+,28-/m1/s1
InChIKeyBKTSYDBYCQYKFX-OWHGVTBZSA-N
MW502.76 g/mol
LogP6.85
Rot. Bonds17

About methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 15867809) has the molecular formula C30H46O4S and a molecular weight of 502.76 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
PubChem CID15867809
Molecular FormulaC30H46O4S
Molecular Weight502.76 g/mol
Exact Mass502.31
IUPAC Namemethyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O
InChIInChI=1S/C30H46O4S/c1-4-5-12-23(2)21-26(31)18-19-27-28(32)22-25(17-16-24-13-8-6-9-14-24)30(27)35-20-11-7-10-15-29(33)34-3/h6,8-9,13-14,18-19,23,26-28,31-32H,4-5,7,10-12,15-17,20-22H2,1-3H3/b19-18+/t23-,26-,27+,28-/m1/s1
InChIKeyBKTSYDBYCQYKFX-OWHGVTBZSA-N
XLogP6.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate (CID 15867809) is methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@H](O)/C=C/[C@@H]1C(SCCCCCC(=O)OC)=C(CCc2ccccc2)C[C@H]1O.
What is the InChIKey of methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is BKTSYDBYCQYKFX-OWHGVTBZSA-N. The full InChI is InChI=1S/C30H46O4S/c1-4-5-12-23(2)21-26(31)18-19-27-28(32)22-25(17-16-24-13-8-6-9-14-24)30(27)35-20-11-7-10-15-29(33)34-3/h6,8-9,13-14,18-19,23,26-28,31-32H,4-5,7,10-12,15-17,20-22H2,1-3H3/b19-18+/t23-,26-,27+,28-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 502.76 g/mol, XLogP of 6.85, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-hydroxy-5-[(E,3S,5R)-3-hydroxy-5-methylnon-1-enyl]-2-(2-phenylethyl)cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 15867809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).