(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol

C20H30O3 — CID 163114661

IUPAC(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol
SMILESCC(C)=CCC[C@@H]1CO[C@@H]2O[C@@H](O)/C3=C/C/C=C(/C)CC[C@@H]1[C@@H]32
InChIInChI=1S/C20H30O3/c1-13(2)6-4-8-15-12-22-20-18-16(15)11-10-14(3)7-5-9-17(18)19(21)23-20/h6-7,9,15-16,18-21H,4-5,8,10-12H2,1-3H3/b14-7-,17-9+/t15-,16+,18+,19-,20-/m1/s1
InChIKeyVXBAUFFBFVAKFK-AYKMDKTFSA-N
MW318.46 g/mol
LogP4.34
Rot. Bonds3

About (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol

(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol (PubChem CID 163114661) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol.

Molecular Properties

Compound Name(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol
PubChem CID163114661
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol
SMILESCC(C)=CCC[C@@H]1CO[C@@H]2O[C@@H](O)/C3=C/C/C=C(/C)CC[C@@H]1[C@@H]32
InChIInChI=1S/C20H30O3/c1-13(2)6-4-8-15-12-22-20-18-16(15)11-10-14(3)7-5-9-17(18)19(21)23-20/h6-7,9,15-16,18-21H,4-5,8,10-12H2,1-3H3/b14-7-,17-9+/t15-,16+,18+,19-,20-/m1/s1
InChIKeyVXBAUFFBFVAKFK-AYKMDKTFSA-N
XLogP4.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol?
The IUPAC name of (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol (CID 163114661) is (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol.
What is the SMILES notation for (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol?
The canonical SMILES for (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol is CC(C)=CCC[C@@H]1CO[C@@H]2O[C@@H](O)/C3=C/C/C=C(/C)CC[C@@H]1[C@@H]32.
What is the InChIKey of (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol?
The InChIKey is VXBAUFFBFVAKFK-AYKMDKTFSA-N. The full InChI is InChI=1S/C20H30O3/c1-13(2)6-4-8-15-12-22-20-18-16(15)11-10-14(3)7-5-9-17(18)19(21)23-20/h6-7,9,15-16,18-21H,4-5,8,10-12H2,1-3H3/b14-7-,17-9+/t15-,16+,18+,19-,20-/m1/s1.
What are the key properties of (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol?
(1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol has a molecular weight of 318.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,4R,7S,8S,11Z,15S)-11-methyl-7-(4-methylpent-3-enyl)-3,5-dioxatricyclo[6.6.1.04,15]pentadeca-1(14),11-dien-2-ol is sourced from PubChem (CID 163114661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).