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

C28H44O5 — CID 70407706

IUPAC(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-13-28(2,3)14-12-23(32-25-10-6-8-15-30-25)27-22-19-21(29)17-20(22)18-24(27)33-26-11-7-9-16-31-26/h4,12,20,22,24-27H,1,5-11,13-19H2,2-3H3/t20-,22-,24-,25?,26?,27+/m1/s1
InChIKeyKQOZQZRZOCAAIW-MABKAMRGSA-N
MW460.66 g/mol
LogP6.32
Rot. Bonds10

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

(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70407706) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70407706
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCC(C)(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C28H44O5/c1-4-5-13-28(2,3)14-12-23(32-25-10-6-8-15-30-25)27-22-19-21(29)17-20(22)18-24(27)33-26-11-7-9-16-31-26/h4,12,20,22,24-27H,1,5-11,13-19H2,2-3H3/t20-,22-,24-,25?,26?,27+/m1/s1
InChIKeyKQOZQZRZOCAAIW-MABKAMRGSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70407706) is (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCC(C)(C)CC=C(OC1CCCCO1)[C@@H]1[C@@H]2CC(=O)C[C@@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is KQOZQZRZOCAAIW-MABKAMRGSA-N. The full InChI is InChI=1S/C28H44O5/c1-4-5-13-28(2,3)14-12-23(32-25-10-6-8-15-30-25)27-22-19-21(29)17-20(22)18-24(27)33-26-11-7-9-16-31-26/h4,12,20,22,24-27H,1,5-11,13-19H2,2-3H3/t20-,22-,24-,25?,26?,27+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-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 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)octa-1,7-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70407706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).