4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

C24H40O5 — CID 140622834

IUPAC4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCC(C)=CCCC(C)C(O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O5/c1-16(2)6-4-7-17(3)21(25)13-12-19-20-11-10-18(8-5-9-24(27)28)15-29-23(20)14-22(19)26/h6,12-13,17-23,25-26H,4-5,7-11,14-15H2,1-3H3,(H,27,28)/b13-12+/t17?,18-,19+,20+,21?,22+,23-/m0/s1
InChIKeyQZXSNFBCTHVIHP-QDABZXOTSA-N
MW408.58 g/mol
LogP4.33
Rot. Bonds10

About 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid

4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (PubChem CID 140622834) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
PubChem CID140622834
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
SMILESCC(C)=CCCC(C)C(O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O
InChIInChI=1S/C24H40O5/c1-16(2)6-4-7-17(3)21(25)13-12-19-20-11-10-18(8-5-9-24(27)28)15-29-23(20)14-22(19)26/h6,12-13,17-23,25-26H,4-5,7-11,14-15H2,1-3H3,(H,27,28)/b13-12+/t17?,18-,19+,20+,21?,22+,23-/m0/s1
InChIKeyQZXSNFBCTHVIHP-QDABZXOTSA-N
XLogP4.33
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid with MolForge

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Related Compounds

4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3S)-3-hydroxydec-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 140622794
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68751708
4-[(5aR,6R,7R,8aS)-7-hydroxy-6-(3-hydroxy-4-phenoxybut-1-enyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749802
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-(2-methylphenoxy)but-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749130
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750783
4-[(3S,5aR,6R,7R,8aS)-6-[(3S)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68749439
4-[(3R,5aR,6R,7R,8aS)-6-[(E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 68750404
3-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]propanoic acid
CID 134157766
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate
CID 68749754
4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 123650695
6-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]-2-propylhexanoic acid
CID 68749852
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-7-methylocta-1,6-dienyl]cyclopentyl]heptanoic acid
CID 22817093

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The IUPAC name of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid (CID 140622834) is 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The canonical SMILES for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is CC(C)=CCCC(C)C(O)/C=C/[C@@H]1[C@H]2CC[C@H](CCCC(=O)O)CO[C@H]2C[C@H]1O.
What is the InChIKey of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
The InChIKey is QZXSNFBCTHVIHP-QDABZXOTSA-N. The full InChI is InChI=1S/C24H40O5/c1-16(2)6-4-7-17(3)21(25)13-12-19-20-11-10-18(8-5-9-24(27)28)15-29-23(20)14-22(19)26/h6,12-13,17-23,25-26H,4-5,7-11,14-15H2,1-3H3,(H,27,28)/b13-12+/t17?,18-,19+,20+,21?,22+,23-/m0/s1.
What are the key properties of 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid?
4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid has a molecular weight of 408.58 g/mol, XLogP of 4.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,5aR,6R,7R,8aS)-7-hydroxy-6-[(1E)-3-hydroxy-4,8-dimethylnona-1,7-dienyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid is sourced from PubChem (CID 140622834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).