(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol

C31H56O10 — CID 100983860

IUPAC(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)CCCCCCCCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H56O10/c1-5-7-8-9-10-11-12-13-14-16-22(3)17-15-18-30(4,6-2)41-28-26(35)25(34)24(33)23(40-28)19-38-29-27(36)31(37,20-32)21-39-29/h6,17,23-29,32-37H,2,5,7-16,18-21H2,1,3-4H3/b22-17+/t23-,24-,25+,26-,27+,28+,29-,30?,31-/m1/s1
InChIKeyLBKNZKGAGIGSKY-OZANVIPNSA-N
MW588.78 g/mol
LogP2.86
Rot. Bonds20

About (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol (PubChem CID 100983860) has the molecular formula C31H56O10 and a molecular weight of 588.78 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol
PubChem CID100983860
Molecular FormulaC31H56O10
Molecular Weight588.78 g/mol
Exact Mass588.39
IUPAC Name(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol
SMILESC=CC(C)(CC/C=C(\C)CCCCCCCCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H56O10/c1-5-7-8-9-10-11-12-13-14-16-22(3)17-15-18-30(4,6-2)41-28-26(35)25(34)24(33)23(40-28)19-38-29-27(36)31(37,20-32)21-39-29/h6,17,23-29,32-37H,2,5,7-16,18-21H2,1,3-4H3/b22-17+/t23-,24-,25+,26-,27+,28+,29-,30?,31-/m1/s1
InChIKeyLBKNZKGAGIGSKY-OZANVIPNSA-N
XLogP2.86
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol (CID 100983860) is (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol is C=CC(C)(CC/C=C(\C)CCCCCCCCCCC)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is LBKNZKGAGIGSKY-OZANVIPNSA-N. The full InChI is InChI=1S/C31H56O10/c1-5-7-8-9-10-11-12-13-14-16-22(3)17-15-18-30(4,6-2)41-28-26(35)25(34)24(33)23(40-28)19-38-29-27(36)31(37,20-32)21-39-29/h6,17,23-29,32-37H,2,5,7-16,18-21H2,1,3-4H3/b22-17+/t23-,24-,25+,26-,27+,28+,29-,30?,31-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 588.78 g/mol, XLogP of 2.86, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6E)-3,7-dimethyloctadeca-1,6-dien-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 100983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).