(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one

C19H26O3 — CID 155259023

IUPAC(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one
SMILESCC1CCCC[C@H]1C1=CC(=O)C2CCC[C@@H]3OC=CC3[C@@H]2O1
InChIInChI=1S/C19H26O3/c1-12-5-2-3-6-13(12)18-11-16(20)14-7-4-8-17-15(9-10-21-17)19(14)22-18/h9-15,17,19H,2-8H2,1H3/t12?,13-,14?,15?,17+,19-/m1/s1
InChIKeyOYDQAYOCAZURNH-IYLVANORSA-N
MW302.41 g/mol
LogP3.99
Rot. Bonds1

About (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one

(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one (PubChem CID 155259023) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one.

Molecular Properties

Compound Name(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one
PubChem CID155259023
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one
SMILESCC1CCCC[C@H]1C1=CC(=O)C2CCC[C@@H]3OC=CC3[C@@H]2O1
InChIInChI=1S/C19H26O3/c1-12-5-2-3-6-13(12)18-11-16(20)14-7-4-8-17-15(9-10-21-17)19(14)22-18/h9-15,17,19H,2-8H2,1H3/t12?,13-,14?,15?,17+,19-/m1/s1
InChIKeyOYDQAYOCAZURNH-IYLVANORSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one?
The IUPAC name of (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one (CID 155259023) is (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one.
What is the SMILES notation for (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one?
The canonical SMILES for (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one is CC1CCCC[C@H]1C1=CC(=O)C2CCC[C@@H]3OC=CC3[C@@H]2O1.
What is the InChIKey of (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one?
The InChIKey is OYDQAYOCAZURNH-IYLVANORSA-N. The full InChI is InChI=1S/C19H26O3/c1-12-5-2-3-6-13(12)18-11-16(20)14-7-4-8-17-15(9-10-21-17)19(14)22-18/h9-15,17,19H,2-8H2,1H3/t12?,13-,14?,15?,17+,19-/m1/s1.
What are the key properties of (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one?
(1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one has a molecular weight of 302.41 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-13-[(1R)-2-methylcyclohexyl]-5,14-dioxatricyclo[8.4.0.02,6]tetradeca-3,12-dien-11-one is sourced from PubChem (CID 155259023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).