(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one

C20H24O2 — CID 58674968

IUPAC(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
SMILESCCCCCC12C3=C(c4ccccc4)C(=O)O[C@@H]1CC[C@@H]2C3
InChIInChI=1S/C20H24O2/c1-2-3-7-12-20-15-10-11-17(20)22-19(21)18(16(20)13-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-,20?/m1/s1
InChIKeySUBTYMHCNUSWJV-LSOHHRALSA-N
MW296.41 g/mol
LogP4.75
Rot. Bonds5

About (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one

(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one (PubChem CID 58674968) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one.

Molecular Properties

Compound Name(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
PubChem CID58674968
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one
SMILESCCCCCC12C3=C(c4ccccc4)C(=O)O[C@@H]1CC[C@@H]2C3
InChIInChI=1S/C20H24O2/c1-2-3-7-12-20-15-10-11-17(20)22-19(21)18(16(20)13-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-,20?/m1/s1
InChIKeySUBTYMHCNUSWJV-LSOHHRALSA-N
XLogP4.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The IUPAC name of (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one (CID 58674968) is (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one.
What is the SMILES notation for (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The canonical SMILES for (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one is CCCCCC12C3=C(c4ccccc4)C(=O)O[C@@H]1CC[C@@H]2C3.
What is the InChIKey of (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
The InChIKey is SUBTYMHCNUSWJV-LSOHHRALSA-N. The full InChI is InChI=1S/C20H24O2/c1-2-3-7-12-20-15-10-11-17(20)22-19(21)18(16(20)13-15)14-8-5-4-6-9-14/h4-6,8-9,15,17H,2-3,7,10-13H2,1H3/t15-,17-,20?/m1/s1.
What are the key properties of (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one?
(3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one has a molecular weight of 296.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-10-pentyl-9-phenyl-7-oxatricyclo[4.3.1.03,10]dec-1(9)-en-8-one is sourced from PubChem (CID 58674968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).