(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

C27H31NO11S — CID 10031077

About (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (PubChem CID 10031077) has the molecular formula C27H31NO11S and a molecular weight of 577.61 g/mol. Its IUPAC name is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

Molecular Properties

• Compound Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• PubChem CID: 10031077
• Molecular Formula: C27H31NO11S
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.16
• IUPAC Name: (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
• SMILES: C=C(CC[C@]12O[C@H](c3cscn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C27H31NO11S/c1-14(19(37-16(3)29)15(2)11-17-7-5-4-6-8-17)9-10-25-20(30)21(31)27(39-25,24(34)35)26(36,23(32)33)22(38-25)18-12-40-13-28-18/h4-8,12-13,15,19-22,30-31,36H,1,9-11H2,2-3H3,(H,32,33)(H,34,35)/t15-,19-,20-,21-,22-,25+,26-,27+/m1/s1
• InChIKey: IDJHRLOKBIPZSC-UWKURYEASA-N
• XLogP: 1.45
• TPSA: 192.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The IUPAC name of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid (CID 10031077) is (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid.

What is the SMILES notation for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The canonical SMILES for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is C=C(CC[C@]12O[C@H](c3cscn3)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](O)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.

What is the InChIKey of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

The InChIKey is IDJHRLOKBIPZSC-UWKURYEASA-N. The full InChI is InChI=1S/C27H31NO11S/c1-14(19(37-16(3)29)15(2)11-17-7-5-4-6-8-17)9-10-25-20(30)21(31)27(39-25,24(34)35)26(36,23(32)33)22(38-25)18-12-40-13-28-18/h4-8,12-13,15,19-22,30-31,36H,1,9-11H2,2-3H3,(H,32,33)(H,34,35)/t15-,19-,20-,21-,22-,25+,26-,27+/m1/s1.

What are the key properties of (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid?

(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid has a molecular weight of 577.61 g/mol, XLogP of 1.45, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-3-(1,3-thiazol-4-yl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid is sourced from PubChem (CID 10031077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).