(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane

C12H22O5 — CID 163409546

IUPAC(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane
SMILESC=CCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C12H22O5/c1-6-7-16-12-11(15-5)10(14-4)9(13-3)8(2)17-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyRNPVFYXPBCELEZ-HGCLJGPKSA-N
MW246.30 g/mol
LogP0.98
Rot. Bonds6

About (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane

(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane (PubChem CID 163409546) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane
PubChem CID163409546
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane
SMILESC=CCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC
InChIInChI=1S/C12H22O5/c1-6-7-16-12-11(15-5)10(14-4)9(13-3)8(2)17-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1
InChIKeyRNPVFYXPBCELEZ-HGCLJGPKSA-N
XLogP0.98
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-yl glucoside
CID 73817234
Acetic acid, 3,5-diacetoxy-2-acetoxymethyl-6-allyloxytetrahydropyran-4-yl ester
CID 539900
Allyl galactopyranoside
CID 151026
prop-2-en-1-yl 4-O-methyl-alpha-D-mannopyranoside
CID 124222715
(2R,3R,4S,5R,6R)-2-(Allyloxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 11020396
Allyl alpha-D-mannopyranoside
CID 11183597
Allyl-beta-D-glucopyranoside
CID 11736138
(2-Methoxy-6-methyl-5-prop-2-enoxy-3-sulfooxyoxan-4-yl) hydrogen sulfate
CID 44291889
(3R,4S,5R,6R)-4-(2-(allyloxy)ethoxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-2,3,5-triol
CID 44408132
(1R)-1-Ethenylhexyl beta-D-glucopyranoside
CID 97301592
(3S,5S,6S)-2-(hydroxymethyl)-6-oct-1-en-3-yloxyoxane-3,4,5-triol
CID 163017421
alpha-D-Glucopyranose, O-2-propenyl-
CID 10878666

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane?
The IUPAC name of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane (CID 163409546) is (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane.
What is the SMILES notation for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane?
The canonical SMILES for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane is C=CCO[C@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC.
What is the InChIKey of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane?
The InChIKey is RNPVFYXPBCELEZ-HGCLJGPKSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-7-16-12-11(15-5)10(14-4)9(13-3)8(2)17-12/h6,8-12H,1,7H2,2-5H3/t8-,9-,10+,11+,12-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane?
(2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane has a molecular weight of 246.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-3,4,5-trimethoxy-2-methyl-6-prop-2-enoxyoxane is sourced from PubChem (CID 163409546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).