(2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C34H60O18 — CID 58059632

About (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 58059632) has the molecular formula C34H60O18 and a molecular weight of 756.84 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 58059632
• Molecular Formula: C34H60O18
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.38
• IUPAC Name: (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C=CCCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3CC(CO)[C@H](O)[C@H](O)C3C)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O)C2O)[C@H](O)C1O
• InChI: InChI=1S/C34H60O18/c1-4-5-6-7-8-9-10-46-32-28(45)26(43)29(20(14-37)50-32)51-34-31(52-33-27(44)25(42)22(39)16(3)47-33)30(24(41)19(13-36)49-34)48-18-11-17(12-35)23(40)21(38)15(18)2/h4,15-45H,1,5-14H2,2-3H3/t15?,16?,17?,18-,19?,20?,21-,22+,23+,24+,25-,26-,27?,28?,29+,30+,31?,32-,33+,34+/m1/s1
• InChIKey: HECRCQLDQKKDRA-GGVFQMKSSA-N
• XLogP: -3.62
• TPSA: 287.14 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 58059632) is (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

What is the SMILES notation for (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The canonical SMILES for (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C=CCCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3CC(CO)[C@H](O)[C@H](O)C3C)C2O[C@@H]2OC(C)[C@H](O)[C@@H](O)C2O)[C@H](O)C1O.

What is the InChIKey of (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

The InChIKey is HECRCQLDQKKDRA-GGVFQMKSSA-N. The full InChI is InChI=1S/C34H60O18/c1-4-5-6-7-8-9-10-46-32-28(45)26(43)29(20(14-37)50-32)51-34-31(52-33-27(44)25(42)22(39)16(3)47-33)30(24(41)19(13-36)49-34)48-18-11-17(12-35)23(40)21(38)15(18)2/h4,15-45H,1,5-14H2,2-3H3/t15?,16?,17?,18-,19?,20?,21-,22+,23+,24+,25-,26-,27?,28?,29+,30+,31?,32-,33+,34+/m1/s1.

What are the key properties of (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol?

(2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 756.84 g/mol, XLogP of -3.62, 17 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[(2S,4S,5S)-4-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 58059632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).