(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C28H44O5 — CID 18610811

IUPAC(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-19(2)10-11-20(3)25(32-27-8-4-6-14-30-27)13-12-23-24-18-22(29)16-21(24)17-26(23)33-28-9-5-7-15-31-28/h10,12-13,20-21,23-28H,4-9,11,14-18H2,1-3H3/b13-12+/t20?,21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyJTKPRRCXFJZOEA-GWEDPLPASA-N
MW460.66 g/mol
LogP5.97
Rot. Bonds9

About (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 18610811) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID18610811
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-19(2)10-11-20(3)25(32-27-8-4-6-14-30-27)13-12-23-24-18-22(29)16-21(24)17-26(23)33-28-9-5-7-15-31-28/h10,12-13,20-21,23-28H,4-9,11,14-18H2,1-3H3/b13-12+/t20?,21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyJTKPRRCXFJZOEA-GWEDPLPASA-N
XLogP5.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 18610811) is (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)=CCC(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is JTKPRRCXFJZOEA-GWEDPLPASA-N. The full InChI is InChI=1S/C28H44O5/c1-19(2)10-11-20(3)25(32-27-8-4-6-14-30-27)13-12-23-24-18-22(29)16-21(24)17-26(23)33-28-9-5-7-15-31-28/h10,12-13,20-21,23-28H,4-9,11,14-18H2,1-3H3/b13-12+/t20?,21-,23+,24-,25+,26+,27?,28?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 460.66 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,6aR)-4-[(1E,3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 18610811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).