(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene

C27H34O — CID 89391744

IUPAC(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene
SMILESC=C1CC2C(C)=C(/C=C\C)OC2CCC(=C)/C(=C\C(C)=C/C)C2=C1CCC=C2
InChIInChI=1S/C27H34O/c1-7-11-26-21(6)25-17-20(5)22-12-9-10-13-23(22)24(16-18(3)8-2)19(4)14-15-27(25)28-26/h7-8,10-11,13,16,25,27H,4-5,9,12,14-15,17H2,1-3,6H3/b11-7-,18-8-,24-16+
InChIKeyORCBGBWBMXAQBD-FWDMBDSSSA-N
MW374.57 g/mol
LogP7.69
Rot. Bonds2

About (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene

(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene (PubChem CID 89391744) has the molecular formula C27H34O and a molecular weight of 374.57 g/mol. Its IUPAC name is (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene.

Molecular Properties

Compound Name(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene
PubChem CID89391744
Molecular FormulaC27H34O
Molecular Weight374.57 g/mol
Exact Mass374.26
IUPAC Name(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene
SMILESC=C1CC2C(C)=C(/C=C\C)OC2CCC(=C)/C(=C\C(C)=C/C)C2=C1CCC=C2
InChIInChI=1S/C27H34O/c1-7-11-26-21(6)25-17-20(5)22-12-9-10-13-23(22)24(16-18(3)8-2)19(4)14-15-27(25)28-26/h7-8,10-11,13,16,25,27H,4-5,9,12,14-15,17H2,1-3,6H3/b11-7-,18-8-,24-16+
InChIKeyORCBGBWBMXAQBD-FWDMBDSSSA-N
XLogP7.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene?
The IUPAC name of (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene (CID 89391744) is (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene.
What is the SMILES notation for (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene?
The canonical SMILES for (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene is C=C1CC2C(C)=C(/C=C\C)OC2CCC(=C)/C(=C\C(C)=C/C)C2=C1CCC=C2.
What is the InChIKey of (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene?
The InChIKey is ORCBGBWBMXAQBD-FWDMBDSSSA-N. The full InChI is InChI=1S/C27H34O/c1-7-11-26-21(6)25-17-20(5)22-12-9-10-13-23(22)24(16-18(3)8-2)19(4)14-15-27(25)28-26/h7-8,10-11,13,16,25,27H,4-5,9,12,14-15,17H2,1-3,6H3/b11-7-,18-8-,24-16+.
What are the key properties of (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene?
(12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene has a molecular weight of 374.57 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-5-methyl-12-[(Z)-2-methylbut-2-enylidene]-2,11-dimethylidene-6-[(Z)-prop-1-enyl]-7-oxatricyclo[11.4.0.04,8]heptadeca-1(13),5,14-triene is sourced from PubChem (CID 89391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).