(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C29H44O5 — CID 18632359

IUPAC(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCC#CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C29H44O5/c1-4-5-8-15-29(2,3)26(34-28-12-7-10-17-32-28)14-13-23-24-20-22(30)18-21(24)19-25(23)33-27-11-6-9-16-31-27/h13-14,21,23-28H,4,6-7,9-12,15-20H2,1-3H3/b14-13+/t21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyRHFXSUCVPBBLEF-WDMNETBTSA-N
MW472.67 g/mol
LogP5.81
Rot. Bonds8

About (3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 18632359) has the molecular formula C29H44O5 and a molecular weight of 472.67 g/mol. Its IUPAC name is (3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID18632359
Molecular FormulaC29H44O5
Molecular Weight472.67 g/mol
Exact Mass472.32
IUPAC Name(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCCC#CCC(C)(C)[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C29H44O5/c1-4-5-8-15-29(2,3)26(34-28-12-7-10-17-32-28)14-13-23-24-20-22(30)18-21(24)19-25(23)33-27-11-6-9-16-31-27/h13-14,21,23-28H,4,6-7,9-12,15-20H2,1-3H3/b14-13+/t21-,23+,24-,25+,26+,27?,28?/m0/s1
InChIKeyRHFXSUCVPBBLEF-WDMNETBTSA-N
XLogP5.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.81
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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-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-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 18632359) is (3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CCC#CCC(C)(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-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RHFXSUCVPBBLEF-WDMNETBTSA-N. The full InChI is InChI=1S/C29H44O5/c1-4-5-8-15-29(2,3)26(34-28-12-7-10-17-32-28)14-13-23-24-20-22(30)18-21(24)19-25(23)33-27-11-6-9-16-31-27/h13-14,21,23-28H,4,6-7,9-12,15-20H2,1-3H3/b14-13+/t21-,23+,24-,25+,26+,27?,28?/m0/s1.
What are the key properties of (3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aS,4R,5R,6aR)-4-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 472.67 g/mol, XLogP of 5.81, 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)-4,4-dimethyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 18632359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).