3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C21H32O5 — CID 11233853

IUPAC3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O5/c1-4-19(25)26-17-8-6-14-13-5-7-16(22)20(2,12-10-18(23)24)15(13)9-11-21(14,17)3/h13-15,17H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,17-,20+,21-/m0/s1
InChIKeyJBZRUAVEOOPQSE-QQOOJKGVSA-N
MW364.48 g/mol
LogP3.98
Rot. Bonds5

About 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 11233853) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID11233853
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C
InChIInChI=1S/C21H32O5/c1-4-19(25)26-17-8-6-14-13-5-7-16(22)20(2,12-10-18(23)24)15(13)9-11-21(14,17)3/h13-15,17H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,17-,20+,21-/m0/s1
InChIKeyJBZRUAVEOOPQSE-QQOOJKGVSA-N
XLogP3.98
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 11233853) is 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@](C)(CCC(=O)O)[C@H]3CC[C@]12C.
What is the InChIKey of 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is JBZRUAVEOOPQSE-QQOOJKGVSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-19(25)26-17-8-6-14-13-5-7-16(22)20(2,12-10-18(23)24)15(13)9-11-21(14,17)3/h13-15,17H,4-12H2,1-3H3,(H,23,24)/t13-,14-,15-,17-,20+,21-/m0/s1.
What are the key properties of 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aS,6R,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propanoyloxy-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 11233853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).