(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

C30H48O5 — CID 70407703

IUPAC(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CCCCC(C)CC=C(OC1CCCCO1)[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C30H48O5/c1-21(2)10-4-5-11-22(3)14-15-26(34-28-12-6-8-16-32-28)30-25-20-24(31)18-23(25)19-27(30)35-29-13-7-9-17-33-29/h10,15,22-23,25,27-30H,4-9,11-14,16-20H2,1-3H3/t22?,23-,25-,27+,28?,29?,30-/m1/s1
InChIKeyPJMNIQGVJNJLQB-PUDHARJZSA-N
MW488.71 g/mol
LogP7.10
Rot. Bonds11

About (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one

(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (PubChem CID 70407703) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
PubChem CID70407703
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
SMILESCC(C)=CCCCC(C)CC=C(OC1CCCCO1)[C@H]1[C@@H]2CC(=O)C[C@@H]2C[C@@H]1OC1CCCCO1
InChIInChI=1S/C30H48O5/c1-21(2)10-4-5-11-22(3)14-15-26(34-28-12-6-8-16-32-28)30-25-20-24(31)18-23(25)19-27(30)35-29-13-7-9-17-33-29/h10,15,22-23,25,27-30H,4-9,11-14,16-20H2,1-3H3/t22?,23-,25-,27+,28?,29?,30-/m1/s1
InChIKeyPJMNIQGVJNJLQB-PUDHARJZSA-N
XLogP7.10
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.10
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'}

Analyze (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-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 (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one (CID 70407703) is (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is CC(C)=CCCCC(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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
The InChIKey is PJMNIQGVJNJLQB-PUDHARJZSA-N. The full InChI is InChI=1S/C30H48O5/c1-21(2)10-4-5-11-22(3)14-15-26(34-28-12-6-8-16-32-28)30-25-20-24(31)18-23(25)19-27(30)35-29-13-7-9-17-33-29/h10,15,22-23,25,27-30H,4-9,11-14,16-20H2,1-3H3/t22?,23-,25-,27+,28?,29?,30-/m1/s1.
What are the key properties of (3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one?
(3aR,4S,5S,6aS)-4-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one has a molecular weight of 488.71 g/mol, XLogP of 7.10, 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-[4,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one is sourced from PubChem (CID 70407703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).