(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol

C12H22O5 — CID 10848008

IUPAC(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol
SMILESC=CCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C12H22O5/c1-4-5-6-7-16-12-11(15-3)10(14)9(13)8(2)17-12/h4,8-14H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12?/m0/s1
InChIKeyYOKWPAXSAKEOBW-LJBAMUFTSA-N
MW246.30 g/mol
LogP0.45
Rot. Bonds6

About (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol

(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol (PubChem CID 10848008) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol
PubChem CID10848008
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol
SMILESC=CCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC
InChIInChI=1S/C12H22O5/c1-4-5-6-7-16-12-11(15-3)10(14)9(13)8(2)17-12/h4,8-14H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12?/m0/s1
InChIKeyYOKWPAXSAKEOBW-LJBAMUFTSA-N
XLogP0.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-methyl-6-pent-4-enoxyoxane-3,4,5-triol
CID 121217017
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-4-prop-2-enoxyoxane-3,5-diol
CID 14824471
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101154089
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256
(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
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-6-butoxy-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162965326
(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2S,3S,4R,5S,6S)-2-[(2R,3S,4R,5S,6S)-2-(6-aminohexoxy)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 155926106
(3S,4S,5S,6R)-3-methoxy-6-methyloxane-2,4,5-triol
CID 129188331
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol (CID 10848008) is (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol is C=CCCCOC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1OC.
What is the InChIKey of (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol?
The InChIKey is YOKWPAXSAKEOBW-LJBAMUFTSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-5-6-7-16-12-11(15-3)10(14)9(13)8(2)17-12/h4,8-14H,1,5-7H2,2-3H3/t8-,9+,10+,11-,12?/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol?
(2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol has a molecular weight of 246.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-methoxy-2-methyl-6-pent-4-enoxyoxane-3,4-diol is sourced from PubChem (CID 10848008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).