(6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid

C30H44O5 — CID 162857226

About (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid

(6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid (PubChem CID 162857226) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid
• PubChem CID: 162857226
• Molecular Formula: C30H44O5
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.32
• IUPAC Name: (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid
• SMILES: CC(=O)[C@H](CC[C@]1(C)C(=O)C=C2[C@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C)[C@H](C)CCC=C(C)C(=O)O
• InChI: InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)21(20(3)31)13-15-30(7)22-11-12-24-28(4,5)25(32)14-16-29(24,6)23(22)17-26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/t18-,21-,22-,24+,29-,30+/m1/s1
• InChIKey: JELSBSFWZHKWLL-WMGCGDBWSA-N
• XLogP: 6.36
• TPSA: 88.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid?

The IUPAC name of (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid (CID 162857226) is (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid.

What is the SMILES notation for (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid?

The canonical SMILES for (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid is CC(=O)[C@H](CC[C@]1(C)C(=O)C=C2[C@H]1CC[C@H]1C(C)(C)C(=O)CC[C@]21C)[C@H](C)CCC=C(C)C(=O)O.

What is the InChIKey of (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid?

The InChIKey is JELSBSFWZHKWLL-WMGCGDBWSA-N. The full InChI is InChI=1S/C30H44O5/c1-18(9-8-10-19(2)27(34)35)21(20(3)31)13-15-30(7)22-11-12-24-28(4,5)25(32)14-16-29(24,6)23(22)17-26(30)33/h10,17-18,21-22,24H,8-9,11-16H2,1-7H3,(H,34,35)/t18-,21-,22-,24+,29-,30+/m1/s1.

What are the key properties of (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid?

(6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[2-[(3S,3aR,5aR,9aS)-3,6,6,9a-tetramethyl-2,7-dioxo-3a,4,5,5a,8,9-hexahydrocyclopenta[a]naphthalen-3-yl]ethyl]-2,6-dimethyl-8-oxonon-2-enoic acid is sourced from PubChem (CID 162857226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).