ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate

C30H38O5S — CID 51354546

IUPACethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(/C)CS(=O)(=O)c3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O5S/c1-6-34-27(31)30-25(22(2)20-36(32,33)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)35-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22-/t26-,29+,30-/m1/s1
InChIKeyRPRWJHFSLHTXOK-WFDJTZMLSA-N
MW510.70 g/mol
LogP6.14
Rot. Bonds8

About ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate

ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate (PubChem CID 51354546) has the molecular formula C30H38O5S and a molecular weight of 510.70 g/mol. Its IUPAC name is ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
PubChem CID51354546
Molecular FormulaC30H38O5S
Molecular Weight510.70 g/mol
Exact Mass510.24
IUPAC Nameethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(/C)CS(=O)(=O)c3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O5S/c1-6-34-27(31)30-25(22(2)20-36(32,33)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)35-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22-/t26-,29+,30-/m1/s1
InChIKeyRPRWJHFSLHTXOK-WFDJTZMLSA-N
XLogP6.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate with MolForge

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Related Compounds

benzyl (2S)-6-[(2S,3S,5S)-5-(benzenesulfonyl)-3-methyloxolan-2-yl]-2-methylhexanoate
CID 11362788
3-(5-(Phenylsulfonyl)pent-3-en-1-yl)spiro[4.5]decan-2-yl benzoate
CID 163359760
Diethyl 3-(benzenesulfonylmethyl)-4-[(4-methoxycarbonylphenyl)methyl]cyclopentane-1,1-dicarboxylate
CID 164668400
ethyl (2R,3S)-3-(benzenesulfonyl)-4-methylidene-2-phenyloxolane-3-carboxylate
CID 10523315
1-(4-Tert-butylphenyl)ethyl 2-(octylsulfonyloxymethyl)-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 58363854
Ethyl 4-(benzenesulfonylmethyl)-2-phenyl-2,5-dihydrofuran-3-carboxylate
CID 10809291
(1S,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 11226504
ethyl 2-[(3S,6R)-3-(benzenesulfonyl)-6-phenyloxan-2-yl]acetate
CID 11326694
Ethyl 2-[3-(benzenesulfonyl)-5-phenyloxolan-2-yl]acetate
CID 15503154
(1R,7S,7aR)-4a-hydroxy-4,7-dimethyl-7-[(E)-3-(4-methylphenyl)sulfonylprop-2-enyl]-1-(4-phenylmethoxybutyl)-4,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 15886430
ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate
CID 51354262
ethyl (3E,3aS,4R,6aS)-3-[1-(benzenesulfinyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
CID 51354263

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The IUPAC name of ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate (CID 51354546) is ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate is CCOC(=O)[C@]12/C(=C(/C)CS(=O)(=O)c3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1.
What is the InChIKey of ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The InChIKey is RPRWJHFSLHTXOK-WFDJTZMLSA-N. The full InChI is InChI=1S/C30H38O5S/c1-6-34-27(31)30-25(22(2)20-36(32,33)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)35-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22-/t26-,29+,30-/m1/s1.
What are the key properties of ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate?
ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate has a molecular weight of 510.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfonyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 51354546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).