(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one

C15H16O2 — CID 102053581

IUPAC(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
SMILESC[C@H]1[C@@H]2CCC[C@@]23c2ccccc2OC(=O)[C@@H]13
InChIInChI=1S/C15H16O2/c1-9-10-6-4-8-15(10)11-5-2-3-7-12(11)17-14(16)13(9)15/h2-3,5,7,9-10,13H,4,6,8H2,1H3/t9-,10-,13+,15-/m0/s1
InChIKeyDQDGYBZKSCDVET-ACGQPVHCSA-N
MW228.29 g/mol
LogP2.91
Rot. Bonds

About (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one

(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one (PubChem CID 102053581) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
PubChem CID102053581
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one
SMILESC[C@H]1[C@@H]2CCC[C@@]23c2ccccc2OC(=O)[C@@H]13
InChIInChI=1S/C15H16O2/c1-9-10-6-4-8-15(10)11-5-2-3-7-12(11)17-14(16)13(9)15/h2-3,5,7,9-10,13H,4,6,8H2,1H3/t9-,10-,13+,15-/m0/s1
InChIKeyDQDGYBZKSCDVET-ACGQPVHCSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one?
The IUPAC name of (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one (CID 102053581) is (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one.
What is the SMILES notation for (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one?
The canonical SMILES for (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one is C[C@H]1[C@@H]2CCC[C@@]23c2ccccc2OC(=O)[C@@H]13.
What is the InChIKey of (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one?
The InChIKey is DQDGYBZKSCDVET-ACGQPVHCSA-N. The full InChI is InChI=1S/C15H16O2/c1-9-10-6-4-8-15(10)11-5-2-3-7-12(11)17-14(16)13(9)15/h2-3,5,7,9-10,13H,4,6,8H2,1H3/t9-,10-,13+,15-/m0/s1.
What are the key properties of (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one?
(1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one has a molecular weight of 228.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,11S,12S)-11-methyl-8-oxatetracyclo[8.5.0.01,12.02,7]pentadeca-2,4,6-trien-9-one is sourced from PubChem (CID 102053581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).