[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate

C20H24O2 — CID 139249581

IUPAC[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate
SMILESC=C1C[C@@]23CCC(OC(=O)c4ccccc4)CC2C[C@@H]1CC3
InChIInChI=1S/C20H24O2/c1-14-13-20-9-7-16(14)11-17(20)12-18(8-10-20)22-19(21)15-5-3-2-4-6-15/h2-6,16-18H,1,7-13H2/t16-,17?,18?,20+/m0/s1
InChIKeyCDDPPCLFJJMHIS-USWSCHJFSA-N
MW296.41 g/mol
LogP4.76
Rot. Bonds2

About [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate

[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate (PubChem CID 139249581) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate.

Molecular Properties

Compound Name[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate
PubChem CID139249581
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate
SMILESC=C1C[C@@]23CCC(OC(=O)c4ccccc4)CC2C[C@@H]1CC3
InChIInChI=1S/C20H24O2/c1-14-13-20-9-7-16(14)11-17(20)12-18(8-10-20)22-19(21)15-5-3-2-4-6-15/h2-6,16-18H,1,7-13H2/t16-,17?,18?,20+/m0/s1
InChIKeyCDDPPCLFJJMHIS-USWSCHJFSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[(3S,5S,8S,9S,10S,13S,14S,17S)-17-benzoyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 11868160
[(2S,4aS,7S)-7-hydroxy-4a-methyl-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] benzoate
CID 11312202
(4-hydroxy-4-methylcyclohexyl) benzoate
CID 13082683
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
[(1R,3S)-4,4-difluoro-3-methoxycyclohexyl] benzoate
CID 168761875
(4-methoxycyclohexyl) benzoate
CID 101493670
(7-benzoyloxy-4a,4b,8-trimethyl-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl) benzoate
CID 3437607
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
[(3S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 122380168
[(3R,5R,8R,9R,10S,13R,14R,17S)-3-acetyloxy-10,13-dimethyl-7-methylidene-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867995
(4-cyclohexylcyclohexyl) benzoate
CID 20686453

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate?
The IUPAC name of [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate (CID 139249581) is [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate.
What is the SMILES notation for [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate?
The canonical SMILES for [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate is C=C1C[C@@]23CCC(OC(=O)c4ccccc4)CC2C[C@@H]1CC3.
What is the InChIKey of [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate?
The InChIKey is CDDPPCLFJJMHIS-USWSCHJFSA-N. The full InChI is InChI=1S/C20H24O2/c1-14-13-20-9-7-16(14)11-17(20)12-18(8-10-20)22-19(21)15-5-3-2-4-6-15/h2-6,16-18H,1,7-13H2/t16-,17?,18?,20+/m0/s1.
What are the key properties of [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate?
[(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate has a molecular weight of 296.41 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-9-methylidene-4-tricyclo[6.2.2.01,6]dodecanyl] benzoate is sourced from PubChem (CID 139249581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).