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

C30H38O4S — CID 51357778

IUPACethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(\C)C[S@](=O)c3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O4S/c1-6-33-27(31)30-25(22(2)20-35(32)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)34-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-,35+/m1/s1
InChIKeyCYLFTESSDHRRCI-SNJLOOEPSA-N
MW494.70 g/mol
LogP6.48
Rot. Bonds8

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

ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate (PubChem CID 51357778) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate
PubChem CID51357778
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Nameethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate
SMILESCCOC(=O)[C@]12/C(=C(\C)C[S@](=O)c3ccccc3)CC[C@@]1(C)CC(C)(C)[C@H]2OCc1ccccc1
InChIInChI=1S/C30H38O4S/c1-6-33-27(31)30-25(22(2)20-35(32)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)34-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-,35+/m1/s1
InChIKeyCYLFTESSDHRRCI-SNJLOOEPSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 56.48
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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate (CID 51357778) is ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-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-[(S)-phenylsulfinyl]propan-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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate is CCOC(=O)[C@]12/C(=C(\C)C[S@](=O)c3ccccc3)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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate?
The InChIKey is CYLFTESSDHRRCI-SNJLOOEPSA-N. The full InChI is InChI=1S/C30H38O4S/c1-6-33-27(31)30-25(22(2)20-35(32)24-15-11-8-12-16-24)17-18-29(30,5)21-28(3,4)26(30)34-19-23-13-9-7-10-14-23/h7-16,26H,6,17-21H2,1-5H3/b25-22+/t26-,29+,30-,35+/m1/s1.
What are the key properties of ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate?
ethyl (3E,3aS,4R,6aS)-5,5,6a-trimethyl-4-phenylmethoxy-3-[1-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate has a molecular weight of 494.70 g/mol, XLogP of 6.48, 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-[(S)-phenylsulfinyl]propan-2-ylidene]-1,2,4,6-tetrahydropentalene-3a-carboxylate is sourced from PubChem (CID 51357778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).