2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate

C25H35O4- — CID 22074454

IUPAC2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate
SMILESO=C([O-])CC1(O)CC(/C=C/C(O)CCCCc2ccccc2)CC2CCCCC21
InChIInChI=1S/C25H36O4/c26-22(12-6-4-10-19-8-2-1-3-9-19)15-14-20-16-21-11-5-7-13-23(21)25(29,17-20)18-24(27)28/h1-3,8-9,14-15,20-23,26,29H,4-7,10-13,16-18H2,(H,27,28)/p-1/b15-14+
InChIKeyJWGSEAIOFFWZKC-CCEZHUSRSA-M
MW399.55 g/mol
LogP3.40
Rot. Bonds9

About 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate

2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate (PubChem CID 22074454) has the molecular formula C25H35O4- and a molecular weight of 399.55 g/mol. Its IUPAC name is 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate.

Molecular Properties

Compound Name2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate
PubChem CID22074454
Molecular FormulaC25H35O4-
Molecular Weight399.55 g/mol
Exact Mass399.25
IUPAC Name2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate
SMILESO=C([O-])CC1(O)CC(/C=C/C(O)CCCCc2ccccc2)CC2CCCCC21
InChIInChI=1S/C25H36O4/c26-22(12-6-4-10-19-8-2-1-3-9-19)15-14-20-16-21-11-5-7-13-23(21)25(29,17-20)18-24(27)28/h1-3,8-9,14-15,20-23,26,29H,4-7,10-13,16-18H2,(H,27,28)/p-1/b15-14+
InChIKeyJWGSEAIOFFWZKC-CCEZHUSRSA-M
XLogP3.40
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate?
The IUPAC name of 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate (CID 22074454) is 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate.
What is the SMILES notation for 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate?
The canonical SMILES for 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate is O=C([O-])CC1(O)CC(/C=C/C(O)CCCCc2ccccc2)CC2CCCCC21.
What is the InChIKey of 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate?
The InChIKey is JWGSEAIOFFWZKC-CCEZHUSRSA-M. The full InChI is InChI=1S/C25H36O4/c26-22(12-6-4-10-19-8-2-1-3-9-19)15-14-20-16-21-11-5-7-13-23(21)25(29,17-20)18-24(27)28/h1-3,8-9,14-15,20-23,26,29H,4-7,10-13,16-18H2,(H,27,28)/p-1/b15-14+.
What are the key properties of 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate?
2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate has a molecular weight of 399.55 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-3-[(E)-3-hydroxy-7-phenylhept-1-enyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl]acetate is sourced from PubChem (CID 22074454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).