ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate

C17H26O2 — CID 10869094

IUPACethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
SMILESC=C1CCCC(C)(C)[C@@H]2C=C(C(=O)OCC)CC[C@H]12
InChIInChI=1S/C17H26O2/c1-5-19-16(18)13-8-9-14-12(2)7-6-10-17(3,4)15(14)11-13/h11,14-15H,2,5-10H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyHATQYERYSYLJOG-HUUCEWRRSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds2

About ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate

ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate (PubChem CID 10869094) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
PubChem CID10869094
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Nameethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate
SMILESC=C1CCCC(C)(C)[C@@H]2C=C(C(=O)OCC)CC[C@H]12
InChIInChI=1S/C17H26O2/c1-5-19-16(18)13-8-9-14-12(2)7-6-10-17(3,4)15(14)11-13/h11,14-15H,2,5-10H2,1,3-4H3/t14-,15-/m1/s1
InChIKeyHATQYERYSYLJOG-HUUCEWRRSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate with MolForge

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Related Compounds

Methyl (1S,4aR,5S,8aR)-5-(2-(2,5-dihydro-2-oxo-3-furanyl)ethyl)decahydro-1,4a-dimethyl-6-methylene-1-naphthalenecarboxylate
CID 161721
(1S,4aR,5S)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 15965493
(+)-Petasin
CID 5281526
Isopetasin
CID 5318627
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
methyl 1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 14845503
Isodehydroluffariellolide
CID 6450975
(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
dimethyl (3aR,7R,8aS)-7-isopropyl-6-oxo-3a,7,8,8a-tetrahydro-3H-azulene-1,4-dicarboxylate
CID 10447866

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate?
The IUPAC name of ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate (CID 10869094) is ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate.
What is the SMILES notation for ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate?
The canonical SMILES for ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate is C=C1CCCC(C)(C)[C@@H]2C=C(C(=O)OCC)CC[C@H]12.
What is the InChIKey of ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate?
The InChIKey is HATQYERYSYLJOG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H26O2/c1-5-19-16(18)13-8-9-14-12(2)7-6-10-17(3,4)15(14)11-13/h11,14-15H,2,5-10H2,1,3-4H3/t14-,15-/m1/s1.
What are the key properties of ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate?
ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate has a molecular weight of 262.39 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,9aS)-5,5-dimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene-3-carboxylate is sourced from PubChem (CID 10869094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).