(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

C20H30O2 — CID 45029423

IUPAC(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@@H]1C/C=C(/C=O)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C20H30O2/c1-15(2)18-10-7-16(3)6-5-13-20(4)19(22-20)12-9-17(14-21)8-11-18/h6,8,14,18-19H,1,5,7,9-13H2,2-4H3/b16-6+,17-8+/t18-,19-,20-/m0/s1
InChIKeyBKIITODBJFJABE-PZGBYRTPSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds2

About (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde

(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (PubChem CID 45029423) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
PubChem CID45029423
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde
SMILESC=C(C)[C@@H]1C/C=C(/C=O)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1
InChIInChI=1S/C20H30O2/c1-15(2)18-10-7-16(3)6-5-13-20(4)19(22-20)12-9-17(14-21)8-11-18/h6,8,14,18-19H,1,5,7,9-13H2,2-4H3/b16-6+,17-8+/t18-,19-,20-/m0/s1
InChIKeyBKIITODBJFJABE-PZGBYRTPSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The IUPAC name of (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde (CID 45029423) is (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde.
What is the SMILES notation for (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The canonical SMILES for (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is C=C(C)[C@@H]1C/C=C(/C=O)CC[C@@H]2O[C@@]2(C)CC/C=C(\C)CC1.
What is the InChIKey of (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
The InChIKey is BKIITODBJFJABE-PZGBYRTPSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(2)18-10-7-16(3)6-5-13-20(4)19(22-20)12-9-17(14-21)8-11-18/h6,8,14,18-19H,1,5,7,9-13H2,2-4H3/b16-6+,17-8+/t18-,19-,20-/m0/s1.
What are the key properties of (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde?
(1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,7S,10E,14S)-10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-diene-4-carbaldehyde is sourced from PubChem (CID 45029423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).