(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C29H46O5 — CID 70407756

IUPAC(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C29H46O5/c1-4-5-8-14-29(2,3)15-13-24(33-26-11-6-9-16-31-26)28-23-20-22(30)18-21(23)19-25(28)34-27-12-7-10-17-32-27/h4,13,21,23,25-28H,1,5-12,14-20H2,2-3H3/t21-,23-,25+,26?,27?,28-/m1/s1
InChIKeyRCJLNODSOXHXQQ-SQGLPBGWSA-N
MW474.68 g/mol
LogP6.71
Rot. Bonds11

About (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70407756) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70407756
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESC=CCCCC(C)(C)CC=C(OC1CCCCO1)[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C29H46O5/c1-4-5-8-14-29(2,3)15-13-24(33-26-11-6-9-16-31-26)28-23-20-22(30)18-21(23)19-25(28)34-27-12-7-10-17-32-27/h4,13,21,23,25-28H,1,5-12,14-20H2,2-3H3/t21-,23-,25+,26?,27?,28-/m1/s1
InChIKeyRCJLNODSOXHXQQ-SQGLPBGWSA-N
XLogP6.71
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The IUPAC name of (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70407756) is (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one.
What is the SMILES notation for (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The canonical SMILES for (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is C=CCCCC(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,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is RCJLNODSOXHXQQ-SQGLPBGWSA-N. The full InChI is InChI=1S/C29H46O5/c1-4-5-8-14-29(2,3)15-13-24(33-26-11-6-9-16-31-26)28-23-20-22(30)18-21(23)19-25(28)34-27-12-7-10-17-32-27/h4,13,21,23,25-28H,1,5-12,14-20H2,2-3H3/t21-,23-,25+,26?,27?,28-/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 474.68 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aS)-4-[4,4-dimethyl-1-(oxan-2-yloxy)nona-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70407756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).