(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O7 — CID 162911630

IUPAC(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCCC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyBWDNUPYHNRPALP-IBEHDNSVSA-N
MW332.39 g/mol
LogP-0.53
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162911630) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162911630
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)=CCCC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1
InChIKeyBWDNUPYHNRPALP-IBEHDNSVSA-N
XLogP-0.53
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2Z,6E,10E,14S)-2,6,10,14-tetramethyl-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoxy]oxane-3,4,5-triol
CID 10326675
(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile
CID 11032594
(2R,3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132587039
(2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10382095
(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11461715
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162911630) is (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)=CCCC(=CCO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BWDNUPYHNRPALP-IBEHDNSVSA-N. The full InChI is InChI=1S/C16H28O7/c1-10(2)4-3-5-11(6-7-17)9-22-16-15(21)14(20)13(19)12(8-18)23-16/h4,6,12-21H,3,5,7-9H2,1-2H3/t12-,13-,14+,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.53, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[2-(2-hydroxyethylidene)-6-methylhept-5-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162911630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).