(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one

C18H24O2 — CID 57011077

IUPAC(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4OC4[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-7-2-3-13(18)11-5-4-10-9-14(19)16-17(20-16)15(10)12(11)6-8-18/h9,11-13,15-17H,2-8H2,1H3/t11-,12+,13+,15+,16?,17?,18+/m1/s1
InChIKeySOLICYVLRFFWFC-GZQGBNLWSA-N
MW272.39 g/mol
LogP3.51
Rot. Bonds

About (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one

(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one (PubChem CID 57011077) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one.

Molecular Properties

Compound Name(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
PubChem CID57011077
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4OC4[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-7-2-3-13(18)11-5-4-10-9-14(19)16-17(20-16)15(10)12(11)6-8-18/h9,11-13,15-17H,2-8H2,1H3/t11-,12+,13+,15+,16?,17?,18+/m1/s1
InChIKeySOLICYVLRFFWFC-GZQGBNLWSA-N
XLogP3.51
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one?
The IUPAC name of (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one (CID 57011077) is (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one.
What is the SMILES notation for (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one?
The canonical SMILES for (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one is C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C4OC4[C@@H]3[C@H]1CC2.
What is the InChIKey of (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one?
The InChIKey is SOLICYVLRFFWFC-GZQGBNLWSA-N. The full InChI is InChI=1S/C18H24O2/c1-18-7-2-3-13(18)11-5-4-10-9-14(19)16-17(20-16)15(10)12(11)6-8-18/h9,11-13,15-17H,2-8H2,1H3/t11-,12+,13+,15+,16?,17?,18+/m1/s1.
What are the key properties of (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one?
(1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one has a molecular weight of 272.39 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11R,12S,16S)-16-methyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-7-en-6-one is sourced from PubChem (CID 57011077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).