ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate

C16H26O3 — CID 155818772

IUPACethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(CO)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H26O3/c1-5-19-14(18)16(4,10-17)9-11-6-7-12-8-13(11)15(12,2)3/h6,12-13,17H,5,7-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyWLJSOYBTAABEGL-XEZPLFJOSA-N
MW266.38 g/mol
LogP2.93
Rot. Bonds5

About ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate

ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate (PubChem CID 155818772) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate
PubChem CID155818772
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@](C)(CO)CC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C16H26O3/c1-5-19-14(18)16(4,10-17)9-11-6-7-12-8-13(11)15(12,2)3/h6,12-13,17H,5,7-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyWLJSOYBTAABEGL-XEZPLFJOSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
CID 70690918
3-[(1S,6R)-6-(acetyloxymethyl)-6-ethoxycarbonylcyclohex-2-en-1-yl]propanoic acid
CID 10637797
2,2-Difluoro-5-methyl-3-(tricyclo[3.3.1.02,7]non-2-ene-5-carbonyloxy)hexanoic acid
CID 121399941
3-[(1S,6R)-6-ethoxycarbonyl-6-(hydroxymethyl)cyclohex-2-en-1-yl]propanoic acid
CID 10729753
(2,2-Dimethyl-3-propan-2-ylidenecyclobutyl)methyl 2,9-dimethyl-6-prop-1-en-2-yldec-8-enoate
CID 91491641
3-O,3-O'-diethyl 8-O-methyl (1R,8S)-5-methylbicyclo[4.2.0]oct-5-ene-3,3,8-tricarboxylate
CID 134952521
diethyl (4R,6S)-4-[(1R)-1-hydroxy-2-methylpropyl]-4,6-dimethylcyclohex-2-ene-1,1-dicarboxylate
CID 134971693
methyl (1S,5S,8aS)-5-(2-hydroxyethyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134972846
ethyl 3-[(1R,2R,4aS,8aR)-1,2-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropanoate
CID 135034664
methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
CID 139039644
beta-Pinene derived alpha-hydroxymethyl ester
CID 155818715
diethyl 2-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-2-methylmalonate
CID 155818735

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate (CID 155818772) is ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate is CCOC(=O)[C@](C)(CO)CC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate?
The InChIKey is WLJSOYBTAABEGL-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-19-14(18)16(4,10-17)9-11-6-7-12-8-13(11)15(12,2)3/h6,12-13,17H,5,7-10H2,1-4H3/t12-,13-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate?
ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate has a molecular weight of 266.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 155818772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).