(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid

C32H58O7 — CID 78350428

About (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid

(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid (PubChem CID 78350428) has the molecular formula C32H58O7 and a molecular weight of 554.81 g/mol. Its IUPAC name is (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid.

Molecular Properties

• Compound Name: (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid
• PubChem CID: 78350428
• Molecular Formula: C32H58O7
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.42
• IUPAC Name: (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid
• SMILES: CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CCC(C)CC[C@H](O)[C@@H](C)CCC(=O)O)O2)O[C@H]1CCC(C)CC(=O)O
• InChI: InChI=1S/C32H58O7/c1-6-7-8-26-18-20-32(39-29(26)15-11-23(3)21-31(36)37)19-17-25(5)28(38-32)14-10-22(2)9-13-27(33)24(4)12-16-30(34)35/h22-29,33H,6-21H2,1-5H3,(H,34,35)(H,36,37)/t22?,23?,24-,25-,26-,27-,28+,29-,32-/m0/s1
• InChIKey: IJUXCLBOPGSMPY-USQOMGEMSA-N
• XLogP: 7.43
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid?

The IUPAC name of (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid (CID 78350428) is (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid.

What is the SMILES notation for (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid?

The canonical SMILES for (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid is CCCC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CCC(C)CC[C@H](O)[C@@H](C)CCC(=O)O)O2)O[C@H]1CCC(C)CC(=O)O.

What is the InChIKey of (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid?

The InChIKey is IJUXCLBOPGSMPY-USQOMGEMSA-N. The full InChI is InChI=1S/C32H58O7/c1-6-7-8-26-18-20-32(39-29(26)15-11-23(3)21-31(36)37)19-17-25(5)28(38-32)14-10-22(2)9-13-27(33)24(4)12-16-30(34)35/h22-29,33H,6-21H2,1-5H3,(H,34,35)(H,36,37)/t22?,23?,24-,25-,26-,27-,28+,29-,32-/m0/s1.

What are the key properties of (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid?

(4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid has a molecular weight of 554.81 g/mol, XLogP of 7.43, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-10-[(2S,3S,6S,8R,9S)-3-butyl-2-(4-carboxy-3-methylbutyl)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldecanoic acid is sourced from PubChem (CID 78350428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).