(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol

C20H30O3 — CID 162867319

IUPAC(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol
SMILESC=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CCC(=C)[C@@H]1O[C@H]1C[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-12(2)15-10-18-20(5,21)11-17-19(23-17)14(4)8-6-7-13(3)9-16(15)22-18/h7,15-19,21H,1,4,6,8-11H2,2-3,5H3/b13-7+/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyUPCYZPSCAGJZML-HENPQHJOSA-N
MW318.46 g/mol
LogP3.93
Rot. Bonds1

About (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol

(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol (PubChem CID 162867319) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol.

Molecular Properties

Compound Name(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol
PubChem CID162867319
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol
SMILESC=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CCC(=C)[C@@H]1O[C@H]1C[C@]2(C)O
InChIInChI=1S/C20H30O3/c1-12(2)15-10-18-20(5,21)11-17-19(23-17)14(4)8-6-7-13(3)9-16(15)22-18/h7,15-19,21H,1,4,6,8-11H2,2-3,5H3/b13-7+/t15-,16+,17+,18-,19+,20+/m1/s1
InChIKeyUPCYZPSCAGJZML-HENPQHJOSA-N
XLogP3.93
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol?
The IUPAC name of (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol (CID 162867319) is (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol.
What is the SMILES notation for (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol?
The canonical SMILES for (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol is C=C(C)[C@H]1C[C@H]2O[C@H]1C/C(C)=C/CCC(=C)[C@@H]1O[C@H]1C[C@]2(C)O.
What is the InChIKey of (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol?
The InChIKey is UPCYZPSCAGJZML-HENPQHJOSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(2)15-10-18-20(5,21)11-17-19(23-17)14(4)8-6-7-13(3)9-16(15)22-18/h7,15-19,21H,1,4,6,8-11H2,2-3,5H3/b13-7+/t15-,16+,17+,18-,19+,20+/m1/s1.
What are the key properties of (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol?
(1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol has a molecular weight of 318.46 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,10E,13S,14R)-2,11-dimethyl-7-methylidene-14-prop-1-en-2-yl-5,16-dioxatricyclo[11.2.1.04,6]hexadec-10-en-2-ol is sourced from PubChem (CID 162867319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).