(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one

C18H14O2 — CID 10563428

IUPAC(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one
SMILESCc1cc2c(c3c1-c1ccccc1[C@@H]1O[C@H]31)CCC2=O
InChIInChI=1S/C18H14O2/c1-9-8-13-11(6-7-14(13)19)16-15(9)10-4-2-3-5-12(10)17-18(16)20-17/h2-5,8,17-18H,6-7H2,1H3/t17-,18+/m0/s1
InChIKeyZMJVLVNJJODKLD-ZWKOTPCHSA-N
MW262.31 g/mol
LogP3.92
Rot. Bonds

About (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one

(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one (PubChem CID 10563428) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one.

Molecular Properties

Compound Name(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one
PubChem CID10563428
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one
SMILESCc1cc2c(c3c1-c1ccccc1[C@@H]1O[C@H]31)CCC2=O
InChIInChI=1S/C18H14O2/c1-9-8-13-11(6-7-14(13)19)16-15(9)10-4-2-3-5-12(10)17-18(16)20-17/h2-5,8,17-18H,6-7H2,1H3/t17-,18+/m0/s1
InChIKeyZMJVLVNJJODKLD-ZWKOTPCHSA-N
XLogP3.92
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.92
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 (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one?
The IUPAC name of (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one (CID 10563428) is (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one.
What is the SMILES notation for (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one?
The canonical SMILES for (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one is Cc1cc2c(c3c1-c1ccccc1[C@@H]1O[C@H]31)CCC2=O.
What is the InChIKey of (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one?
The InChIKey is ZMJVLVNJJODKLD-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H14O2/c1-9-8-13-11(6-7-14(13)19)16-15(9)10-4-2-3-5-12(10)17-18(16)20-17/h2-5,8,17-18H,6-7H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one?
(2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one has a molecular weight of 262.31 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-12-methyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-1(11),5,7,9,12,14(18)-hexaen-15-one is sourced from PubChem (CID 10563428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).