3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid

C22H32O5 — CID 59728868

About 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid

3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid (PubChem CID 59728868) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid
• PubChem CID: 59728868
• Molecular Formula: C22H32O5
• Molecular Weight: 376.49 g/mol
• Exact Mass: 376.22
• IUPAC Name: 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid
• SMILES: COC(=O)[C@H]1CCC2C3CC4(CC4)C(=O)[C@](C)(CCC(=O)O)C3CC[C@@]21C
• InChI: InChI=1S/C22H32O5/c1-20-8-6-15-13(14(20)4-5-16(20)18(25)27-3)12-22(10-11-22)19(26)21(15,2)9-7-17(23)24/h13-16H,4-12H2,1-3H3,(H,23,24)/t13?,14?,15?,16-,20+,21-/m1/s1
• InChIKey: PAXOUPIUFFNMTD-AJSOLVJYSA-N
• XLogP: 3.84
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.49
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid?

The IUPAC name of 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid (CID 59728868) is 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid?

The canonical SMILES for 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid is COC(=O)[C@H]1CCC2C3CC4(CC4)C(=O)[C@](C)(CCC(=O)O)C3CC[C@@]21C.

What is the InChIKey of 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid?

The InChIKey is PAXOUPIUFFNMTD-AJSOLVJYSA-N. The full InChI is InChI=1S/C22H32O5/c1-20-8-6-15-13(14(20)4-5-16(20)18(25)27-3)12-22(10-11-22)19(26)21(15,2)9-7-17(23)24/h13-16H,4-12H2,1-3H3,(H,23,24)/t13?,14?,15?,16-,20+,21-/m1/s1.

What are the key properties of 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid?

3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid has a molecular weight of 376.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,3aS,6R)-3-methoxycarbonyl-3a,6-dimethyl-7-oxospiro[2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-8,1'-cyclopropane]-6-yl]propanoic acid is sourced from PubChem (CID 59728868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).