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

C21H24O5S — CID 10548321

IUPACmethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C21H24O5S/c1-21-13-8-4-7-11-17(27(24,25)15-9-5-3-6-10-15)19(21)18(20(23)26-2)16(22)12-14-21/h3,5-6,8-10,12-14,17-19H,4,7,11H2,1-2H3/b13-8-/t17-,18-,19+,21-/m1/s1
InChIKeyDFKCALDBPKLMEG-OCIHZDNZSA-N
MW388.49 g/mol
LogP3.12
Rot. Bonds3

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

methyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate (PubChem CID 10548321) has the molecular formula C21H24O5S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl (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 Namemethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
PubChem CID10548321
Molecular FormulaC21H24O5S
Molecular Weight388.49 g/mol
Exact Mass388.13
IUPAC Namemethyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C21H24O5S/c1-21-13-8-4-7-11-17(27(24,25)15-9-5-3-6-10-15)19(21)18(20(23)26-2)16(22)12-14-21/h3,5-6,8-10,12-14,17-19H,4,7,11H2,1-2H3/b13-8-/t17-,18-,19+,21-/m1/s1
InChIKeyDFKCALDBPKLMEG-OCIHZDNZSA-N
XLogP3.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.12
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 methyl (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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Frequently Asked Questions

What is the IUPAC name of methyl (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 methyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate (CID 10548321) is methyl (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 methyl (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 methyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate is COC(=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 methyl (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 DFKCALDBPKLMEG-OCIHZDNZSA-N. The full InChI is InChI=1S/C21H24O5S/c1-21-13-8-4-7-11-17(27(24,25)15-9-5-3-6-10-15)19(21)18(20(23)26-2)16(22)12-14-21/h3,5-6,8-10,12-14,17-19H,4,7,11H2,1-2H3/b13-8-/t17-,18-,19+,21-/m1/s1.
What are the key properties of methyl (1S,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-2-oxo-1,7,8,9,10,10a-hexahydrobenzo[8]annulene-1-carboxylate?
methyl (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 388.49 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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 10548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).