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

C20H30O2 — CID 101257120

IUPAC(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
SMILESCC(C)=CCC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1
InChIInChI=1S/C20H30O2/c1-16(2)7-5-11-19(3)12-6-13-20(4)18(22-20)9-8-17(15-21)10-14-19/h6-7,10,12,15,18H,5,8-9,11,13-14H2,1-4H3/b12-6-,17-10+/t18-,19+,20-/m0/s1
InChIKeyXRAVPHAJTJMNFR-JSQOEYPHSA-N
MW302.46 g/mol
LogP5.15
Rot. Bonds4

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

(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde (PubChem CID 101257120) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
PubChem CID101257120
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde
SMILESCC(C)=CCC[C@]1(C)/C=C\C[C@]2(C)O[C@H]2CC/C(C=O)=C\C1
InChIInChI=1S/C20H30O2/c1-16(2)7-5-11-19(3)12-6-13-20(4)18(22-20)9-8-17(15-21)10-14-19/h6-7,10,12,15,18H,5,8-9,11,13-14H2,1-4H3/b12-6-,17-10+/t18-,19+,20-/m0/s1
InChIKeyXRAVPHAJTJMNFR-JSQOEYPHSA-N
XLogP5.15
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?
The IUPAC name of (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde (CID 101257120) is (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde.
What is the SMILES notation for (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?
The canonical SMILES for (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde is CC(C)=CCC[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,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?
The InChIKey is XRAVPHAJTJMNFR-JSQOEYPHSA-N. The full InChI is InChI=1S/C20H30O2/c1-16(2)7-5-11-19(3)12-6-13-20(4)18(22-20)9-8-17(15-21)10-14-19/h6-7,10,12,15,18H,5,8-9,11,13-14H2,1-4H3/b12-6-,17-10+/t18-,19+,20-/m0/s1.
What are the key properties of (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde?
(1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde has a molecular weight of 302.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,7S,8Z,11S)-7,11-dimethyl-7-(4-methylpent-3-enyl)-12-oxabicyclo[9.1.0]dodeca-4,8-diene-4-carbaldehyde is sourced from PubChem (CID 101257120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).