(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one

C14H20O — CID 102506104

IUPAC(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one
SMILESC[C@]12CCCCC3=CC[C@H](CCC1=O)[C@@H]32
InChIInChI=1S/C14H20O/c1-14-9-3-2-4-10-5-6-11(13(10)14)7-8-12(14)15/h5,11,13H,2-4,6-9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyPUUPYWABPPTHJJ-BNOWGMLFSA-N
MW204.31 g/mol
LogP3.49
Rot. Bonds

About (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one

(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one (PubChem CID 102506104) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one.

Molecular Properties

Compound Name(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one
PubChem CID102506104
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one
SMILESC[C@]12CCCCC3=CC[C@H](CCC1=O)[C@@H]32
InChIInChI=1S/C14H20O/c1-14-9-3-2-4-10-5-6-11(13(10)14)7-8-12(14)15/h5,11,13H,2-4,6-9H2,1H3/t11-,13-,14+/m1/s1
InChIKeyPUUPYWABPPTHJJ-BNOWGMLFSA-N
XLogP3.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(8S,9R,10R,13S,14R)-8-hydroxy-10,13-dimethyl-2,3,4,7,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 70090110
2-methyl-2-(4-methylcyclohex-2-en-1-yl)cyclopentan-1-one
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CID 155521581
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376
(8R,9S,10R,13R,14S)-13-(2-fluoroethyl)-10-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68867270
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084
(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(3R,13S)-3-hydroxy-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53477056

Frequently Asked Questions

What is the IUPAC name of (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one?
The IUPAC name of (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one (CID 102506104) is (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one.
What is the SMILES notation for (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one?
The canonical SMILES for (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one is C[C@]12CCCCC3=CC[C@H](CCC1=O)[C@@H]32.
What is the InChIKey of (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one?
The InChIKey is PUUPYWABPPTHJJ-BNOWGMLFSA-N. The full InChI is InChI=1S/C14H20O/c1-14-9-3-2-4-10-5-6-11(13(10)14)7-8-12(14)15/h5,11,13H,2-4,6-9H2,1H3/t11-,13-,14+/m1/s1.
What are the key properties of (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one?
(4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one has a molecular weight of 204.31 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,13S)-8-methyltricyclo[6.4.1.04,13]tridec-1-en-7-one is sourced from PubChem (CID 102506104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).