5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid

C22H34O4 — CID 54144298

IUPAC5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid
SMILESCCCC(C)C[C@H](O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H34O4/c1-3-6-15(2)11-18(23)9-10-19-20-13-16(7-4-5-8-22(25)26)12-17(20)14-21(19)24/h4,7,9-10,12,15,17-21,23-24H,3,5-6,8,11,13-14H2,1-2H3,(H,25,26)/t15?,17-,18+,19-,20-,21+/m0/s1
InChIKeyODGWJQJHHNJOHA-ZRVHWYDGSA-N
MW362.51 g/mol
LogP4.09
Rot. Bonds10

About 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid

5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid (PubChem CID 54144298) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid
PubChem CID54144298
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid
SMILESCCCC(C)C[C@H](O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C22H34O4/c1-3-6-15(2)11-18(23)9-10-19-20-13-16(7-4-5-8-22(25)26)12-17(20)14-21(19)24/h4,7,9-10,12,15,17-21,23-24H,3,5-6,8,11,13-14H2,1-2H3,(H,25,26)/t15?,17-,18+,19-,20-,21+/m0/s1
InChIKeyODGWJQJHHNJOHA-ZRVHWYDGSA-N
XLogP4.09
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pent-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90830588
(2R,3R,3aS,6aS)-5-[6-(dimethylamino)hex-1-enyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90710862
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
CID 57169798
2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
CID 22862287
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 91411122
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-piperidin-1-ylhexan-1-one
CID 21039212
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid?
The IUPAC name of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid (CID 54144298) is 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid.
What is the SMILES notation for 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid?
The canonical SMILES for 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid is CCCC(C)C[C@H](O)C=C[C@H]1[C@H]2CC(C=CCCC(=O)O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid?
The InChIKey is ODGWJQJHHNJOHA-ZRVHWYDGSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-6-15(2)11-18(23)9-10-19-20-13-16(7-4-5-8-22(25)26)12-17(20)14-21(19)24/h4,7,9-10,12,15,17-21,23-24H,3,5-6,8,11,13-14H2,1-2H3,(H,25,26)/t15?,17-,18+,19-,20-,21+/m0/s1.
What are the key properties of 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid?
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.09, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pent-4-enoic acid is sourced from PubChem (CID 54144298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).