(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

C21H32O — CID 159204272

IUPAC(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](C)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C21H32O/c1-11-7-15-8-12(2)14(4)17-18-16(20(18,5)6)9-13(3)21(15,10-11)19(17)22/h10,12-18H,7-9H2,1-6H3/t12-,13-,14-,15+,16-,17+,18-,21-/m1/s1
InChIKeyRULUWKJMNCANKV-IXGJKGSFSA-N
MW300.49 g/mol
LogP5.11
Rot. Bonds

About (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one

(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (PubChem CID 159204272) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.

Molecular Properties

Compound Name(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
PubChem CID159204272
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Name(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one
SMILESCC1=C[C@]23C(=O)[C@@H]([C@H](C)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C21H32O/c1-11-7-15-8-12(2)14(4)17-18-16(20(18,5)6)9-13(3)21(15,10-11)19(17)22/h10,12-18H,7-9H2,1-6H3/t12-,13-,14-,15+,16-,17+,18-,21-/m1/s1
InChIKeyRULUWKJMNCANKV-IXGJKGSFSA-N
XLogP5.11
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The IUPAC name of (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one (CID 159204272) is (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one.
What is the SMILES notation for (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The canonical SMILES for (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is CC1=C[C@]23C(=O)[C@@H]([C@H](C)[C@H](C)C[C@@H]2C1)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
The InChIKey is RULUWKJMNCANKV-IXGJKGSFSA-N. The full InChI is InChI=1S/C21H32O/c1-11-7-15-8-12(2)14(4)17-18-16(20(18,5)6)9-13(3)21(15,10-11)19(17)22/h10,12-18H,7-9H2,1-6H3/t12-,13-,14-,15+,16-,17+,18-,21-/m1/s1.
What are the key properties of (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one?
(1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one has a molecular weight of 300.49 g/mol, XLogP of 5.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R,8R,9S,10R,12R,14R)-3,7,8,11,11,14-hexamethyltetracyclo[7.5.1.01,5.010,12]pentadec-2-en-15-one is sourced from PubChem (CID 159204272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).