(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C29H42O5 — CID 13245608

IUPAC(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C29H42O5/c1-2-3-13-29(14-8-15-29)26(34-28-10-5-7-17-32-28)12-11-23-24-20-22(30)18-21(24)19-25(23)33-27-9-4-6-16-31-27/h11-12,21,23-28H,4-10,13-20H2,1H3/b12-11+/t21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyOXIFNZRLUAZDJT-BVCLFSJASA-N
MW470.65 g/mol
LogP5.57
Rot. Bonds8

About (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 13245608) has the molecular formula C29H42O5 and a molecular weight of 470.65 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID13245608
Molecular FormulaC29H42O5
Molecular Weight470.65 g/mol
Exact Mass470.30
IUPAC Name(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C29H42O5/c1-2-3-13-29(14-8-15-29)26(34-28-10-5-7-17-32-28)12-11-23-24-20-22(30)18-21(24)19-25(23)33-27-9-4-6-16-31-27/h11-12,21,23-28H,4-10,13-20H2,1H3/b12-11+/t21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyOXIFNZRLUAZDJT-BVCLFSJASA-N
XLogP5.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.65
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-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 (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 13245608) is (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-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-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC#CCC1([C@@H](/C=C/[C@@H]2[C@H]3CC(=O)C[C@H]3C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.
What is the InChIKey of (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is OXIFNZRLUAZDJT-BVCLFSJASA-N. The full InChI is InChI=1S/C29H42O5/c1-2-3-13-29(14-8-15-29)26(34-28-10-5-7-17-32-28)12-11-23-24-20-22(30)18-21(24)19-25(23)33-27-9-4-6-16-31-27/h11-12,21,23-28H,4-10,13-20H2,1H3/b12-11+/t21-,23+,24-,25+,26+,27?,28?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 470.65 g/mol, XLogP of 5.57, 8 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-[(E,3R)-3-(1-but-2-ynylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 13245608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).