(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one

C19H24O2 — CID 71458794

IUPAC(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one
SMILESC[C@@]12CCc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3
InChIInChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12-,14-,17+,18-,19+/m1/s1
InChIKeyDDWYTNONBBOFFA-MMSQRJJHSA-N
MW284.40 g/mol
LogP4.49
Rot. Bonds

About (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one

(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one (PubChem CID 71458794) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one.

Molecular Properties

Compound Name(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one
PubChem CID71458794
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one
SMILESC[C@@]12CCc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3
InChIInChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12-,14-,17+,18-,19+/m1/s1
InChIKeyDDWYTNONBBOFFA-MMSQRJJHSA-N
XLogP4.49
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one?
The IUPAC name of (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one (CID 71458794) is (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one.
What is the SMILES notation for (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one?
The canonical SMILES for (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one is C[C@@]12CCc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3.
What is the InChIKey of (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one?
The InChIKey is DDWYTNONBBOFFA-MMSQRJJHSA-N. The full InChI is InChI=1S/C19H24O2/c1-18-7-5-16-13(6-9-21-16)14(18)4-8-19-10-12(15(20)11-19)2-3-17(18)19/h6,9,12,14,17H,2-5,7-8,10-11H2,1H3/t12-,14-,17+,18-,19+/m1/s1.
What are the key properties of (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one?
(1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one has a molecular weight of 284.40 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,12S,13R,16R)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadeca-5(9),6-dien-17-one is sourced from PubChem (CID 71458794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).