(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

C25H34O3 — CID 73386897

IUPAC(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)C4C=CC(C)(C)O4)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3/b17-6-/t16-,18-,19-,20+,22?,23+,25-/m1/s1
InChIKeyMVOQGQWZPKEXTB-YGMUAOAQSA-N
MW382.54 g/mol
LogP5.07
Rot. Bonds3

About (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (PubChem CID 73386897) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
PubChem CID73386897
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)C4C=CC(C)(C)O4)CC[C@]3(C)C[C@H]12
InChIInChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3/b17-6-/t16-,18-,19-,20+,22?,23+,25-/m1/s1
InChIKeyMVOQGQWZPKEXTB-YGMUAOAQSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The IUPAC name of (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (CID 73386897) is (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The canonical SMILES for (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)C4C=CC(C)(C)O4)CC[C@]3(C)C[C@H]12.
What is the InChIKey of (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The InChIKey is MVOQGQWZPKEXTB-YGMUAOAQSA-N. The full InChI is InChI=1S/C25H34O3/c1-15-12-21(27)23-17(14-26)6-7-20-18(8-11-25(20,5)13-19(15)23)16(2)22-9-10-24(3,4)28-22/h6,9-10,12,14,16,18-20,22-23H,7-8,11,13H2,1-5H3/b17-6-/t16-,18-,19-,20+,22?,23+,25-/m1/s1.
What are the key properties of (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
(1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde has a molecular weight of 382.54 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8E,11S,12S)-12-[(1R)-1-(5,5-dimethyl-2H-furan-2-yl)ethyl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is sourced from PubChem (CID 73386897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).