ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C23H30O6S — CID 10410672

IUPACethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](O)C[C@@H](C(=O)C(C)S(=O)(=O)c3ccccc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C23H30O6S/c1-4-29-23(26)20-14(2)10-11-16-12-17(13-19(24)21(16)20)22(25)15(3)30(27,28)18-8-6-5-7-9-18/h5-11,14-17,19-21,24H,4,12-13H2,1-3H3/t14-,15?,16-,17-,19-,20-,21+/m0/s1
InChIKeyXLXDIZFMCZQSSK-IUWZJOBXSA-N
MW434.55 g/mol
LogP2.81
Rot. Bonds6

About ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10410672) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10410672
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Nameethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2[C@@H](O)C[C@@H](C(=O)C(C)S(=O)(=O)c3ccccc3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C23H30O6S/c1-4-29-23(26)20-14(2)10-11-16-12-17(13-19(24)21(16)20)22(25)15(3)30(27,28)18-8-6-5-7-9-18/h5-11,14-17,19-21,24H,4,12-13H2,1-3H3/t14-,15?,16-,17-,19-,20-,21+/m0/s1
InChIKeyXLXDIZFMCZQSSK-IUWZJOBXSA-N
XLogP2.81
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

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CID 44580243
1-[4a-(benzenesulfonyl)-3,8a-dihydroxy-7-methyl-3,4,5,6,7,8-hexahydro-2H-chromen-5-yl]propan-2-one
CID 132514268
Methyl 3-(benzenesulfonyl)-4-hydroxy-6-methylheptanoate
CID 134872424
Methyl 3-(benzenesulfonyl)-4-cyclohexyl-4-hydroxybutanoate
CID 134872651
Methyl 3-(benzenesulfonyl)-3-(1-hydroxycyclohexyl)propanoate
CID 134872687
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-4,4-bis(benzenesulfonyl)-3-methylbutanoate
CID 135018683
(3R,3aS,8aR)-9-(benzenesulfonyl)-3-methyl-3a,5,6,7,8,8a,9,9a-octahydro-3H-benzo[f][2]benzofuran-1-one
CID 166440200
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636537
2-[2-[2-(Benzenesulfonyl)-3-oxododecyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835961
2-[2-[2-(Benzenesulfonyl)-3-oxooctyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835962
2-[2-[2-(Benzenesulfonyl)-3-oxo-4-phenylbutyl]-5-hydroxycyclopent-2-en-1-yl]acetic acid
CID 19835989

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10410672) is ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1[C@H]2[C@@H](O)C[C@@H](C(=O)C(C)S(=O)(=O)c3ccccc3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is XLXDIZFMCZQSSK-IUWZJOBXSA-N. The full InChI is InChI=1S/C23H30O6S/c1-4-29-23(26)20-14(2)10-11-16-12-17(13-19(24)21(16)20)22(25)15(3)30(27,28)18-8-6-5-7-9-18/h5-11,14-17,19-21,24H,4,12-13H2,1-3H3/t14-,15?,16-,17-,19-,20-,21+/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 434.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,6S,8S,8aS)-6-[2-(benzenesulfonyl)propanoyl]-8-hydroxy-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).