4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid

C23H34O4 — CID 70386455

IUPAC4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid
SMILESCCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(CCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H34O4/c1-3-4-5-7-16(2)10-13-20(24)23-19-12-11-17(8-6-9-22(26)27)14-18(19)15-21(23)25/h13-14,16,18-19,21,23-25H,3,6-12,15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m1/s1
InChIKeyGJKZCCVCDXMKLL-GGINAKOPSA-N
MW374.52 g/mol
LogP4.85
Rot. Bonds8

About 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid

4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid (PubChem CID 70386455) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid
PubChem CID70386455
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid
SMILESCCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(CCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H34O4/c1-3-4-5-7-16(2)10-13-20(24)23-19-12-11-17(8-6-9-22(26)27)14-18(19)15-21(23)25/h13-14,16,18-19,21,23-25H,3,6-12,15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m1/s1
InChIKeyGJKZCCVCDXMKLL-GGINAKOPSA-N
XLogP4.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]pent-4-enoic acid
CID 70386645
7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
CID 67769977
methyl 5-[(3aR,5R,6R,6aR)-6-(1-hydroxy-4-methyloct-1-en-6-ynyl)-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 67770222
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
5-[(3aS,5R,6R,6aS)-6-ethenyl-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 155515028
5-[(3aS,6aR)-4-[(E)-4-methylnon-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 146208488
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E)-4-hydroxynon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 67859657
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
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
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid?
The IUPAC name of 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid (CID 70386455) is 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid.
What is the SMILES notation for 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid?
The canonical SMILES for 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid is CCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(CCCC(=O)O)=C[C@@H]2C[C@@H]1O.
What is the InChIKey of 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid?
The InChIKey is GJKZCCVCDXMKLL-GGINAKOPSA-N. The full InChI is InChI=1S/C23H34O4/c1-3-4-5-7-16(2)10-13-20(24)23-19-12-11-17(8-6-9-22(26)27)14-18(19)15-21(23)25/h13-14,16,18-19,21,23-25H,3,6-12,15H2,1-2H3,(H,26,27)/t16?,18-,19-,21+,23-/m1/s1.
What are the key properties of 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid?
4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid has a molecular weight of 374.52 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,3aR,7aR)-2-hydroxy-1-(1-hydroxy-4-methylnon-1-en-6-ynyl)-2,3,3a,6,7,7a-hexahydro-1H-inden-5-yl]butanoic acid is sourced from PubChem (CID 70386455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).