methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate

C18H22O3 — CID 100995271

IUPACmethyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OC)[C@H](CC[C@@H]2O)[C@H]1c1ccccc1
InChIInChI=1S/C18H22O3/c1-3-12-11-18(17(20)21-2)14(9-10-15(18)19)16(12)13-7-5-4-6-8-13/h3-8,12,14-16,19H,1,9-11H2,2H3/t12-,14+,15-,16+,18+/m0/s1
InChIKeyVUWLTYTVYATMKZ-RFUJCOMKSA-N
MW286.37 g/mol
LogP2.91
Rot. Bonds3

About methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate

methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (PubChem CID 100995271) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
PubChem CID100995271
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Namemethyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate
SMILESC=C[C@H]1C[C@@]2(C(=O)OC)[C@H](CC[C@@H]2O)[C@H]1c1ccccc1
InChIInChI=1S/C18H22O3/c1-3-12-11-18(17(20)21-2)14(9-10-15(18)19)16(12)13-7-5-4-6-8-13/h3-8,12,14-16,19H,1,9-11H2,2H3/t12-,14+,15-,16+,18+/m0/s1
InChIKeyVUWLTYTVYATMKZ-RFUJCOMKSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate with MolForge

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Related Compounds

methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
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CID 86276435
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
methyl (4aS,5S,8aR)-5-[dimethyl(phenyl)silyl]-1-hydroxy-7-oxo-1,2,3,4,5,6,8,8a-octahydronaphthalene-4a-carboxylate
CID 101237474
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
cis-methyl (1R,2R)-1-benzamido-2-ethenylcyclopropane-1-carboxylate
CID 102145889
methyl 1-(1-methoxyethenyl)-2-phenylcyclobutane-1-carboxylate
CID 145071818
methyl 1-(2-methylprop-2-enoyl)-2-phenylcyclopropane-1-carboxylate
CID 102264441
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
cis-methyl (1R,2R)-2-phenyl-1-(2-phenylethenyl)cyclopropane-1-carboxylate
CID 123994231
dimethyl (4Z)-3-ethenyl-4-(1-phenylpropylidene)cyclopentane-1,1-dicarboxylate
CID 15940750
dimethyl (1R,5R,6R)-1-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]-6-phenylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 135007170

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The IUPAC name of methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate (CID 100995271) is methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate.
What is the SMILES notation for methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The canonical SMILES for methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is C=C[C@H]1C[C@@]2(C(=O)OC)[C@H](CC[C@@H]2O)[C@H]1c1ccccc1.
What is the InChIKey of methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
The InChIKey is VUWLTYTVYATMKZ-RFUJCOMKSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-12-11-18(17(20)21-2)14(9-10-15(18)19)16(12)13-7-5-4-6-8-13/h3-8,12,14-16,19H,1,9-11H2,2H3/t12-,14+,15-,16+,18+/m0/s1.
What are the key properties of methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate?
methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3aR,4S,6aR)-2-ethenyl-4-hydroxy-1-phenyl-2,3,4,5,6,6a-hexahydro-1H-pentalene-3a-carboxylate is sourced from PubChem (CID 100995271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).