ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate

C30H38O3S — CID 51354262

IUPACethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(\C)CSc3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O3S/c1-6-32-27(31)30-25(22(2)20-34-24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)33-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-/m1/s1
InChIKeyQIBDUIDTAFFDIF-SGUQBTFCSA-N
MW478.70 g/mol
LogP7.46
Rot. Bonds8

About ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate

ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate (PubChem CID 51354262) has the molecular formula C30H38O3S and a molecular weight of 478.70 g/mol. Its IUPAC name is ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate
PubChem CID51354262
Molecular FormulaC30H38O3S
Molecular Weight478.70 g/mol
Exact Mass478.25
IUPAC Nameethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(\C)CSc3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O3S/c1-6-32-27(31)30-25(22(2)20-34-24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)33-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-/m1/s1
InChIKeyQIBDUIDTAFFDIF-SGUQBTFCSA-N
XLogP7.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate with MolForge

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Related Compounds

1-Benzyloxy-8,11,11-trimethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 131636
1-Benzyloxy-4,8,11,11-tetramethyl-6-phenylthiobicyclo(5.3.1)undec-7-en-3-one
CID 3083131
benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate
CID 135005348
2-[2-[(3aR,4R,5R,6aS)-5-benzoyloxy-4-(3-benzoyloxyoct-1-enyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492139
methyl (2R,3S)-5-oxo-2-phenyl-4-phenylsulfanyloxolane-3-carboxylate
CID 10991078
CID 21121460
CID 21121460
4,8,11,11-Tetramethyl-1-phenylmethoxy-6-phenylsulfanylbicyclo[5.3.1]undec-7-en-3-one
CID 21155770
ethyl (3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-propan-2-ylidene-1,2,4,6-tetrahydropentalene-3a-carboxylate
CID 51354259
ethyl (3R,3aS,6aS)-2,2,6a-trimethyl-3-phenylmethoxy-4-prop-1-en-2-yl-3,6-dihydro-1H-pentalene-3a-carboxylate
CID 51354261
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
ethyl (3Z,3aS,4R,6aS)-3-[1-(benzenesulfinyl)propan-2-ylidene]-5,5,6a-trimethyl-4-phenylmethoxy-1,2,4,6-tetrahydropentalene-3a-carboxylate
CID 51354545
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

Frequently Asked Questions

What is the IUPAC name of ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The IUPAC name of 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) is ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate.
What is the SMILES notation for ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The canonical SMILES for ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate is CCOC(=O)[C@]12/C(=C(\C)CSc3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1.
What is the InChIKey of ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The InChIKey is QIBDUIDTAFFDIF-SGUQBTFCSA-N. The full InChI is InChI=1S/C30H38O3S/c1-6-32-27(31)30-25(22(2)20-34-24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)33-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-/m1/s1.
What are the key properties of ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate?
ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate has a molecular weight of 478.70 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-(1-phenylsulfanylpropan-2-ylidene)-1,2,4,6-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 51354262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).