ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

C20H30O2 — CID 53349469

IUPACethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@]13C(=C2C)C=C(C(C)C)CC[C@H]3C
InChIInChI=1S/C20H30O2/c1-6-22-19(21)18-10-16-11-20(18)13(4)7-8-15(12(2)3)9-17(20)14(16)5/h9,12-13,16,18H,6-8,10-11H2,1-5H3/t13-,16+,18+,20+/m1/s1
InChIKeyPQUHMWRBVCJQKX-BPODSCFKSA-N
MW302.46 g/mol
LogP4.90
Rot. Bonds3

About ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (PubChem CID 53349469) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
PubChem CID53349469
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Nameethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2C[C@]13C(=C2C)C=C(C(C)C)CC[C@H]3C
InChIInChI=1S/C20H30O2/c1-6-22-19(21)18-10-16-11-20(18)13(4)7-8-15(12(2)3)9-17(20)14(16)5/h9,12-13,16,18H,6-8,10-11H2,1-5H3/t13-,16+,18+,20+/m1/s1
InChIKeyPQUHMWRBVCJQKX-BPODSCFKSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate with MolForge

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Related Compounds

Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
dimethyl poricoate C
CID 51042624
methyl 3-[(1S,2S)-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4,7,8-tetrahydro-2H-naphthalen-1-yl]propanoate
CID 25227579
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 1,6-dimethyl-5-(1-methylethenyl)-, methyl ester
CID 111351
Dehydroherbadysinolide
CID 15884891
(1'S,3R,3aR,6E,7'S,9'S,10E,14E,15aS)-1',6,7',10,14-pentamethylspiro[3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-3,10'-tricyclo[7.2.1.02,8]dodeca-2(8),3-diene]-2-one
CID 11305726
Poricoic acid CE
CID 102480393
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The IUPAC name of ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (CID 53349469) is ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.
What is the SMILES notation for ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The canonical SMILES for ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is CCOC(=O)[C@@H]1C[C@H]2C[C@]13C(=C2C)C=C(C(C)C)CC[C@H]3C.
What is the InChIKey of ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The InChIKey is PQUHMWRBVCJQKX-BPODSCFKSA-N. The full InChI is InChI=1S/C20H30O2/c1-6-22-19(21)18-10-16-11-20(18)13(4)7-8-15(12(2)3)9-17(20)14(16)5/h9,12-13,16,18H,6-8,10-11H2,1-5H3/t13-,16+,18+,20+/m1/s1.
What are the key properties of ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate has a molecular weight of 302.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,9S,11R)-2,8-dimethyl-5-propan-2-yltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is sourced from PubChem (CID 53349469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).