(2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol

C26H43ClO9 — CID 102318036

About (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol (PubChem CID 102318036) has the molecular formula C26H43ClO9 and a molecular weight of 535.07 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol
• PubChem CID: 102318036
• Molecular Formula: C26H43ClO9
• Molecular Weight: 535.07 g/mol
• Exact Mass: 534.26
• IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol
• SMILES: C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H](C(O)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C26H43ClO9/c1-14(11-18(29)9-8-15(2)27)12-21-23(32)22(31)17(4)24(35-21)25(33)26(34)13-19(30)16(3)20(36-26)7-5-6-10-28/h8-9,16-25,28-34H,1-2,5-7,10-13H2,3-4H3/b9-8+/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25?,26-/m1/s1
• InChIKey: QODDFZBENJWZCT-MXOXORBGSA-N
• XLogP: 1.12
• TPSA: 160.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.07
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol (CID 102318036) is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol is C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H](C(O)[C@@]2(O)C[C@H](O)[C@@H](C)[C@@H](CCCCO)O2)[C@H](C)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol?

The InChIKey is QODDFZBENJWZCT-MXOXORBGSA-N. The full InChI is InChI=1S/C26H43ClO9/c1-14(11-18(29)9-8-15(2)27)12-21-23(32)22(31)17(4)24(35-21)25(33)26(34)13-19(30)16(3)20(36-26)7-5-6-10-28/h8-9,16-25,28-34H,1-2,5-7,10-13H2,3-4H3/b9-8+/t16-,17-,18-,19+,20-,21-,22-,23-,24-,25?,26-/m1/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol?

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol has a molecular weight of 535.07 g/mol, XLogP of 1.12, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5S,6R)-6-[(4S,5E)-7-chloro-4-hydroxy-2-methylideneocta-5,7-dienyl]-4,5-dihydroxy-3-methyloxan-2-yl]-hydroxymethyl]-6-(4-hydroxybutyl)-5-methyloxane-2,4-diol is sourced from PubChem (CID 102318036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).