methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate

C15H20O2 — CID 162909808

IUPACmethyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate
SMILESC=C[C@H]1CCC(=C)[C@@H]2CCC(C(=O)OC)=C[C@@H]12
InChIInChI=1S/C15H20O2/c1-4-11-6-5-10(2)13-8-7-12(9-14(11)13)15(16)17-3/h4,9,11,13-14H,1-2,5-8H2,3H3/t11-,13-,14-/m0/s1
InChIKeyHYMOLJMMZNNOBO-UBHSHLNASA-N
MW232.32 g/mol
LogP3.26
Rot. Bonds2

About methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate

methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate (PubChem CID 162909808) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate
PubChem CID162909808
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Namemethyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate
SMILESC=C[C@H]1CCC(=C)[C@@H]2CCC(C(=O)OC)=C[C@@H]12
InChIInChI=1S/C15H20O2/c1-4-11-6-5-10(2)13-8-7-12(9-14(11)13)15(16)17-3/h4,9,11,13-14H,1-2,5-8H2,3H3/t11-,13-,14-/m0/s1
InChIKeyHYMOLJMMZNNOBO-UBHSHLNASA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.26
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

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
Cinnamolide
CID 12303261
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
(4aR,5S,8S,8aR)-5-methyl-8-prop-1-en-2-yl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 101921655
(-)-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
Artemisinate
CID 52940136
(1S,4aS,5R)-1,4a-Dimethyl-6-oxo-5-[2-(2-oxo-2,5-dihydro-furan-3-yl)-ethyl]-decahydro-naphthalene-1-carboxylic acid methyl ester
CID 9997895
(4aR,5S,8S,8aS)-8-(3-hydroxyprop-1-en-2-yl)-5-methyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid
CID 162656392

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate?
The IUPAC name of methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate (CID 162909808) is methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate?
The canonical SMILES for methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate is C=C[C@H]1CCC(=C)[C@@H]2CCC(C(=O)OC)=C[C@@H]12.
What is the InChIKey of methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate?
The InChIKey is HYMOLJMMZNNOBO-UBHSHLNASA-N. The full InChI is InChI=1S/C15H20O2/c1-4-11-6-5-10(2)13-8-7-12(9-14(11)13)15(16)17-3/h4,9,11,13-14H,1-2,5-8H2,3H3/t11-,13-,14-/m0/s1.
What are the key properties of methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate?
methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate has a molecular weight of 232.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,8R,8aR)-8-ethenyl-5-methylidene-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylate is sourced from PubChem (CID 162909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).