(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one

C20H28O3 — CID 10852901

IUPAC(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-13(2)6-5-7-15-12-22-19(21)18-14(3)8-9-17-20(4,23-17)11-10-16(15)18/h5-7,13,16-18H,3,8-12H2,1-2,4H3/b6-5+,15-7-/t16-,17+,18+,20+/m1/s1
InChIKeyZJQYRRZFSHKBMH-RTVANSMKSA-N
MW316.44 g/mol
LogP4.20
Rot. Bonds2

About (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one

(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one (PubChem CID 10852901) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one.

Molecular Properties

Compound Name(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
PubChem CID10852901
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)C)COC(=O)[C@@H]12
InChIInChI=1S/C20H28O3/c1-13(2)6-5-7-15-12-22-19(21)18-14(3)8-9-17-20(4,23-17)11-10-16(15)18/h5-7,13,16-18H,3,8-12H2,1-2,4H3/b6-5+,15-7-/t16-,17+,18+,20+/m1/s1
InChIKeyZJQYRRZFSHKBMH-RTVANSMKSA-N
XLogP4.20
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
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 (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The IUPAC name of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one (CID 10852901) is (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one.
What is the SMILES notation for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The canonical SMILES for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C\C=C\C(C)C)COC(=O)[C@@H]12.
What is the InChIKey of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
The InChIKey is ZJQYRRZFSHKBMH-RTVANSMKSA-N. The full InChI is InChI=1S/C20H28O3/c1-13(2)6-5-7-15-12-22-19(21)18-14(3)8-9-17-20(4,23-17)11-10-16(15)18/h5-7,13,16-18H,3,8-12H2,1-2,4H3/b6-5+,15-7-/t16-,17+,18+,20+/m1/s1.
What are the key properties of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one?
(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one has a molecular weight of 316.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-11-one is sourced from PubChem (CID 10852901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).