(1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde

C20H30O3 — CID 163065920

About (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde

(1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde (PubChem CID 163065920) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde.

Molecular Properties

• Compound Name: (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
• PubChem CID: 163065920
• Molecular Formula: C20H30O3
• Molecular Weight: 318.46 g/mol
• Exact Mass: 318.22
• IUPAC Name: (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
• SMILES: C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@@]2(C)O[C@H]2CC/C(C=O)=C\C1
• InChI: InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20-/m1/s1
• InChIKey: ACQYLNJYSCYZAF-FQMCYKEASA-N
• XLogP: 4.12
• TPSA: 49.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?

The IUPAC name of (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde (CID 163065920) is (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde.

What is the SMILES notation for (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?

The canonical SMILES for (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde is C=C(C)[C@H](O)CC[C@]1(C)/C=C/C[C@@]2(C)O[C@H]2CC/C(C=O)=C\C1.

What is the InChIKey of (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?

The InChIKey is ACQYLNJYSCYZAF-FQMCYKEASA-N. The full InChI is InChI=1S/C20H30O3/c1-15(2)17(22)9-13-19(3)10-5-11-20(4)18(23-20)7-6-16(14-21)8-12-19/h5,8,10,14,17-18,22H,1,6-7,9,11-13H2,2-4H3/b10-5+,16-8+/t17-,18+,19-,20-/m1/s1.

What are the key properties of (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?

(1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde has a molecular weight of 318.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4E,7S,8E,11R)-7-[(3R)-3-hydroxy-4-methylpent-4-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde is sourced from PubChem (CID 163065920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).