ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate

C22H26O5S — CID 10787304

IUPACethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C22H26O5S/c1-3-27-21(24)19-17(23)13-15-22(2)14-9-5-8-12-18(20(19)22)28(25,26)16-10-6-4-7-11-16/h4,6-7,9-11,13-15,18-20H,3,5,8,12H2,1-2H3/b14-9-/t18-,19-,20+,22-/m1/s1
InChIKeyZHFWPPPOBYXSPG-MNLKLDOYSA-N
MW402.51 g/mol
LogP3.51
Rot. Bonds4

About ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate

ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate (PubChem CID 10787304) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
PubChem CID10787304
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Nameethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C22H26O5S/c1-3-27-21(24)19-17(23)13-15-22(2)14-9-5-8-12-18(20(19)22)28(25,26)16-10-6-4-7-11-16/h4,6-7,9-11,13-15,18-20H,3,5,8,12H2,1-2H3/b14-9-/t18-,19-,20+,22-/m1/s1
InChIKeyZHFWPPPOBYXSPG-MNLKLDOYSA-N
XLogP3.51
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate with MolForge

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Related Compounds

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Dimethyl 8-(benzenesulfonyl)-2-oxo-3-phenyl-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
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(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one
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ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate?
The IUPAC name of ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate (CID 10787304) is ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate.
What is the SMILES notation for ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate?
The canonical SMILES for ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate?
The InChIKey is ZHFWPPPOBYXSPG-MNLKLDOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-3-27-21(24)19-17(23)13-15-22(2)14-9-5-8-12-18(20(19)22)28(25,26)16-10-6-4-7-11-16/h4,6-7,9-11,13-15,18-20H,3,5,8,12H2,1-2H3/b14-9-/t18-,19-,20+,22-/m1/s1.
What are the key properties of ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate?
ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate has a molecular weight of 402.51 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate is sourced from PubChem (CID 10787304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).