(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one

C20H30O — CID 15547291

IUPAC(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)[C@]3(C)CC[C@]12C3
InChIInChI=1S/C20H30O/c1-17(2)8-5-9-19(4)15(17)7-6-14-12-16(21)18(3)10-11-20(14,19)13-18/h12,15H,5-11,13H2,1-4H3/t15-,18+,19-,20-/m0/s1
InChIKeyRKGCTEFQTMJNIN-LDTOTXGLSA-N
MW286.46 g/mol
LogP5.30
Rot. Bonds

About (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one

(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one (PubChem CID 15547291) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one.

Molecular Properties

Compound Name(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one
PubChem CID15547291
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one
SMILESCC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)[C@]3(C)CC[C@]12C3
InChIInChI=1S/C20H30O/c1-17(2)8-5-9-19(4)15(17)7-6-14-12-16(21)18(3)10-11-20(14,19)13-18/h12,15H,5-11,13H2,1-4H3/t15-,18+,19-,20-/m0/s1
InChIKeyRKGCTEFQTMJNIN-LDTOTXGLSA-N
XLogP5.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one?
The IUPAC name of (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one (CID 15547291) is (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one.
What is the SMILES notation for (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one?
The canonical SMILES for (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one is CC1(C)CCC[C@@]2(C)[C@H]1CCC1=CC(=O)[C@]3(C)CC[C@]12C3.
What is the InChIKey of (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one?
The InChIKey is RKGCTEFQTMJNIN-LDTOTXGLSA-N. The full InChI is InChI=1S/C20H30O/c1-17(2)8-5-9-19(4)15(17)7-6-14-12-16(21)18(3)10-11-20(14,19)13-18/h12,15H,5-11,13H2,1-4H3/t15-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one?
(1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one has a molecular weight of 286.46 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,13R)-2,6,6,13-tetramethyltetracyclo[11.2.1.01,10.02,7]hexadec-10-en-12-one is sourced from PubChem (CID 15547291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).