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

C24H34O4 — CID 70386645

IUPAC5-[(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
SMILESCCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(C=CCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C24H34O4/c1-3-4-5-8-17(2)11-14-21(25)24-20-13-12-18(9-6-7-10-23(27)28)15-19(20)16-22(24)26/h6,9,14-15,17,19-20,22,24-26H,3,7-8,10-13,16H2,1-2H3,(H,27,28)/t17?,19-,20-,22+,24-/m1/s1
InChIKeyXMWCISONOIJKAA-VVNNTRKVSA-N
MW386.53 g/mol
LogP5.01
Rot. Bonds8

About 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

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 (PubChem CID 70386645) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID70386645
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name5-[(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
SMILESCCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(C=CCCC(=O)O)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C24H34O4/c1-3-4-5-8-17(2)11-14-21(25)24-20-13-12-18(9-6-7-10-23(27)28)15-19(20)16-22(24)26/h6,9,14-15,17,19-20,22,24-26H,3,7-8,10-13,16H2,1-2H3,(H,27,28)/t17?,19-,20-,22+,24-/m1/s1
InChIKeyXMWCISONOIJKAA-VVNNTRKVSA-N
XLogP5.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC#CCC(C)CC=C(O)[C@H]1[C@@H]2CCC(C=CCCC(=O)O)=C[C@@H]2C[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is XMWCISONOIJKAA-VVNNTRKVSA-N. The full InChI is InChI=1S/C24H34O4/c1-3-4-5-8-17(2)11-14-21(25)24-20-13-12-18(9-6-7-10-23(27)28)15-19(20)16-22(24)26/h6,9,14-15,17,19-20,22,24-26H,3,7-8,10-13,16H2,1-2H3,(H,27,28)/t17?,19-,20-,22+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 386.53 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70386645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).