(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one

C15H20O2 — CID 10376656

IUPAC(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
SMILESCC1=C[C@@H]2OC(=O)C3=CC[C@H](C(C)C)[C@H](C1)[C@@H]32
InChIInChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(10)6-9(3)7-13(14)17-15(11)16/h5,7-8,10,12-14H,4,6H2,1-3H3/t10-,12+,13+,14-/m1/s1
InChIKeyYTTBRPHKLFGIOX-VZZFWQQMSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds1

About (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one

(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one (PubChem CID 10376656) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one.

Molecular Properties

Compound Name(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
PubChem CID10376656
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one
SMILESCC1=C[C@@H]2OC(=O)C3=CC[C@H](C(C)C)[C@H](C1)[C@@H]32
InChIInChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(10)6-9(3)7-13(14)17-15(11)16/h5,7-8,10,12-14H,4,6H2,1-3H3/t10-,12+,13+,14-/m1/s1
InChIKeyYTTBRPHKLFGIOX-VZZFWQQMSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The IUPAC name of (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one (CID 10376656) is (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one.
What is the SMILES notation for (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The canonical SMILES for (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one is CC1=C[C@@H]2OC(=O)C3=CC[C@H](C(C)C)[C@H](C1)[C@@H]32.
What is the InChIKey of (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
The InChIKey is YTTBRPHKLFGIOX-VZZFWQQMSA-N. The full InChI is InChI=1S/C15H20O2/c1-8(2)10-4-5-11-14-12(10)6-9(3)7-13(14)17-15(11)16/h5,7-8,10,12-14H,4,6H2,1-3H3/t10-,12+,13+,14-/m1/s1.
What are the key properties of (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one?
(1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8S,12S)-10-methyl-7-propan-2-yl-2-oxatricyclo[6.3.1.04,12]dodeca-4,10-dien-3-one is sourced from PubChem (CID 10376656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).