(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid

C24H30O5S — CID 146169473

IUPAC(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid
SMILESC[C@]1([C@H](CC(=O)O)S(=O)c2ccccc2)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C24H30O5S/c1-23-13-12-18-16(17(23)9-11-19(23)25)8-10-20(26)24(18,2)21(14-22(27)28)30(29)15-6-4-3-5-7-15/h3-7,16-18,21H,8-14H2,1-2H3,(H,27,28)/t16-,17-,18-,21-,23-,24+,30?/m0/s1
InChIKeyNOZLYQQAXPLPQF-MKWJHUNASA-N
MW430.57 g/mol
LogP4.02
Rot. Bonds5

About (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid

(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid (PubChem CID 146169473) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid
PubChem CID146169473
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Name(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid
SMILESC[C@]1([C@H](CC(=O)O)S(=O)c2ccccc2)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21
InChIInChI=1S/C24H30O5S/c1-23-13-12-18-16(17(23)9-11-19(23)25)8-10-20(26)24(18,2)21(14-22(27)28)30(29)15-6-4-3-5-7-15/h3-7,16-18,21H,8-14H2,1-2H3,(H,27,28)/t16-,17-,18-,21-,23-,24+,30?/m0/s1
InChIKeyNOZLYQQAXPLPQF-MKWJHUNASA-N
XLogP4.02
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid?
The IUPAC name of (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid (CID 146169473) is (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid?
The canonical SMILES for (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid is C[C@]1([C@H](CC(=O)O)S(=O)c2ccccc2)C(=O)CC[C@@H]2[C@@H]1CC[C@]1(C)C(=O)CC[C@@H]21.
What is the InChIKey of (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid?
The InChIKey is NOZLYQQAXPLPQF-MKWJHUNASA-N. The full InChI is InChI=1S/C24H30O5S/c1-23-13-12-18-16(17(23)9-11-19(23)25)8-10-20(26)24(18,2)21(14-22(27)28)30(29)15-6-4-3-5-7-15/h3-7,16-18,21H,8-14H2,1-2H3,(H,27,28)/t16-,17-,18-,21-,23-,24+,30?/m0/s1.
What are the key properties of (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid?
(3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid has a molecular weight of 430.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-3,7-dioxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]-3-(benzenesulfinyl)propanoic acid is sourced from PubChem (CID 146169473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).