8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one

C29H52O5 — CID 57118212

About 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one

8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one (PubChem CID 57118212) has the molecular formula C29H52O5 and a molecular weight of 480.73 g/mol. Its IUPAC name is 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one.

Molecular Properties

• Compound Name: 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one
• PubChem CID: 57118212
• Molecular Formula: C29H52O5
• Molecular Weight: 480.73 g/mol
• Exact Mass: 480.38
• IUPAC Name: 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one
• SMILES: CCCCCCC1(CC=C[C@H]2CCC[C@@H]2CCCCC(O)C(O)(O)C(=O)COCCC)CCC1
• InChI: InChI=1S/C29H52O5/c1-3-5-6-9-18-28(20-12-21-28)19-11-16-25-15-10-14-24(25)13-7-8-17-26(30)29(32,33)27(31)23-34-22-4-2/h11,16,24-26,30,32-33H,3-10,12-15,17-23H2,1-2H3/t24-,25+,26?/m0/s1
• InChIKey: KVVDBGZQBMPNHJ-LHJLODMPSA-N
• XLogP: 6.09
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.73
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one?

The IUPAC name of 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one (CID 57118212) is 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one.

What is the SMILES notation for 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one?

The canonical SMILES for 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one is CCCCCCC1(CC=C[C@H]2CCC[C@@H]2CCCCC(O)C(O)(O)C(=O)COCCC)CCC1.

What is the InChIKey of 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one?

The InChIKey is KVVDBGZQBMPNHJ-LHJLODMPSA-N. The full InChI is InChI=1S/C29H52O5/c1-3-5-6-9-18-28(20-12-21-28)19-11-16-25-15-10-14-24(25)13-7-8-17-26(30)29(32,33)27(31)23-34-22-4-2/h11,16,24-26,30,32-33H,3-10,12-15,17-23H2,1-2H3/t24-,25+,26?/m0/s1.

What are the key properties of 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one?

8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one has a molecular weight of 480.73 g/mol, XLogP of 6.09, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1S,2S)-2-[3-(1-hexylcyclobutyl)prop-1-enyl]cyclopentyl]-3,3,4-trihydroxy-1-propoxyoctan-2-one is sourced from PubChem (CID 57118212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).