(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one

C20H28O3 — CID 142155521

IUPAC(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)Cc2coc(c2)CC(C)C1
InChIInChI=1S/C20H28O3/c1-6-19-15(4)8-13(2)7-14(3)9-18-11-17(12-22-18)10-16(5)20(21)23-19/h8,11-12,14,16,19H,2,6-7,9-10H2,1,3-5H3/b15-8+/t14?,16-,19+/m1/s1
InChIKeyOWZLZSQOANEEOH-GBGFXENXSA-N
MW316.44 g/mol
LogP4.86
Rot. Bonds1

About (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one

(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one (PubChem CID 142155521) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one.

Molecular Properties

Compound Name(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one
PubChem CID142155521
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one
SMILESC=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)Cc2coc(c2)CC(C)C1
InChIInChI=1S/C20H28O3/c1-6-19-15(4)8-13(2)7-14(3)9-18-11-17(12-22-18)10-16(5)20(21)23-19/h8,11-12,14,16,19H,2,6-7,9-10H2,1,3-5H3/b15-8+/t14?,16-,19+/m1/s1
InChIKeyOWZLZSQOANEEOH-GBGFXENXSA-N
XLogP4.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one with MolForge

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Related Compounds

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CID 102003103
(3R,5S,7E,9S,12E,14S)-7-chloro-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,9,13-trimethyl-11-methylidene-1-oxacyclotetradeca-7,12-diene-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one?
The IUPAC name of (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one (CID 142155521) is (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one.
What is the SMILES notation for (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one?
The canonical SMILES for (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one is C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)Cc2coc(c2)CC(C)C1.
What is the InChIKey of (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one?
The InChIKey is OWZLZSQOANEEOH-GBGFXENXSA-N. The full InChI is InChI=1S/C20H28O3/c1-6-19-15(4)8-13(2)7-14(3)9-18-11-17(12-22-18)10-16(5)20(21)23-19/h8,11-12,14,16,19H,2,6-7,9-10H2,1,3-5H3/b15-8+/t14?,16-,19+/m1/s1.
What are the key properties of (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one?
(3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one has a molecular weight of 316.44 g/mol, XLogP of 4.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7E)-6-ethyl-3,7,11-trimethyl-9-methylidene-5,14-dioxabicyclo[11.2.1]hexadeca-1(15),7,13(16)-trien-4-one is sourced from PubChem (CID 142155521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).