(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one

C14H18O — CID 46192244

IUPAC(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
SMILESCC1(C)C(=O)[C@H]2[C@@H]3[C@@H]4C=CC[C@@H]4[C@@H]1[C@]32C
InChIInChI=1S/C14H18O/c1-13(2)11-8-6-4-5-7(8)9-10(12(13)15)14(9,11)3/h4-5,7-11H,6H2,1-3H3/t7-,8+,9+,10-,11+,14-/m1/s1
InChIKeyOIBSFAKSTIXSSS-GPRJABABSA-N
MW202.30 g/mol
LogP2.67
Rot. Bonds

About (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one

(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one (PubChem CID 46192244) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one.

Molecular Properties

Compound Name(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
PubChem CID46192244
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
SMILESCC1(C)C(=O)[C@H]2[C@@H]3[C@@H]4C=CC[C@@H]4[C@@H]1[C@]32C
InChIInChI=1S/C14H18O/c1-13(2)11-8-6-4-5-7(8)9-10(12(13)15)14(9,11)3/h4-5,7-11H,6H2,1-3H3/t7-,8+,9+,10-,11+,14-/m1/s1
InChIKeyOIBSFAKSTIXSSS-GPRJABABSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The IUPAC name of (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one (CID 46192244) is (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one.
What is the SMILES notation for (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The canonical SMILES for (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one is CC1(C)C(=O)[C@H]2[C@@H]3[C@@H]4C=CC[C@@H]4[C@@H]1[C@]32C.
What is the InChIKey of (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The InChIKey is OIBSFAKSTIXSSS-GPRJABABSA-N. The full InChI is InChI=1S/C14H18O/c1-13(2)11-8-6-4-5-7(8)9-10(12(13)15)14(9,11)3/h4-5,7-11H,6H2,1-3H3/t7-,8+,9+,10-,11+,14-/m1/s1.
What are the key properties of (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
(1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one has a molecular weight of 202.30 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,7R,8S)-3,6,6-trimethyltetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one is sourced from PubChem (CID 46192244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).