[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid

C23H37O4P — CID 11475322

IUPAC[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid
SMILESCC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCP(=O)(O)CC)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H37O4P/c1-4-6-9-17(3)22(24)12-11-20-21-15-18(14-19(21)16-23(20)25)10-7-8-13-28(26,27)5-2/h10-12,17,19-25H,5,7-9,13-16H2,1-3H3,(H,26,27)/b12-11+,18-10+/t17?,19-,20+,21-,22?,23+/m0/s1
InChIKeyIEJZWGXRWMBXPQ-MYFLSYPZSA-N
MW408.52 g/mol
LogP4.36
Rot. Bonds9

About [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid

[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid (PubChem CID 11475322) has the molecular formula C23H37O4P and a molecular weight of 408.52 g/mol. Its IUPAC name is [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid.

Molecular Properties

Compound Name[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid
PubChem CID11475322
Molecular FormulaC23H37O4P
Molecular Weight408.52 g/mol
Exact Mass408.24
IUPAC Name[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid
SMILESCC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCP(=O)(O)CC)C[C@H]2C[C@H]1O
InChIInChI=1S/C23H37O4P/c1-4-6-9-17(3)22(24)12-11-20-21-15-18(14-19(21)16-23(20)25)10-7-8-13-28(26,27)5-2/h10-12,17,19-25H,5,7-9,13-16H2,1-3H3,(H,26,27)/b12-11+,18-10+/t17?,19-,20+,21-,22?,23+/m0/s1
InChIKeyIEJZWGXRWMBXPQ-MYFLSYPZSA-N
XLogP4.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid with MolForge

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Related Compounds

5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
5-hydroxy-4-(3-hydroxy-4-methyloct-1-en-6-ynyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 76667092
(5Z)-5-[(3aR,4S,5S,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 99940742
(5Z)-5-[(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-(3,5-dichloro-4-hydroxyphenyl)pentanamide
CID 129460219
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70895948
tert-butyl 2-[(2E)-2-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]ethoxy]acetate
CID 101383700
(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 91116754
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 90768168
acetic acid;(5E)-5-[4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 144639015

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid?
The IUPAC name of [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid (CID 11475322) is [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid.
What is the SMILES notation for [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid?
The canonical SMILES for [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid is CC#CCC(C)C(O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCP(=O)(O)CC)C[C@H]2C[C@H]1O.
What is the InChIKey of [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid?
The InChIKey is IEJZWGXRWMBXPQ-MYFLSYPZSA-N. The full InChI is InChI=1S/C23H37O4P/c1-4-6-9-17(3)22(24)12-11-20-21-15-18(14-19(21)16-23(20)25)10-7-8-13-28(26,27)5-2/h10-12,17,19-25H,5,7-9,13-16H2,1-3H3,(H,26,27)/b12-11+,18-10+/t17?,19-,20+,21-,22?,23+/m0/s1.
What are the key properties of [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid?
[(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid has a molecular weight of 408.52 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]butyl]-ethylphosphinic acid is sourced from PubChem (CID 11475322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).