methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate

C16H24O7 — CID 146018814

IUPACmethyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(O)O[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O7/c1-5-8-20-11-12(21-9-6-2)14(15(17)19-4)23-16(18)13(11)22-10-7-3/h5-7,11-14,16,18H,1-3,8-10H2,4H3/t11-,12-,13+,14-,16?/m0/s1
InChIKeyPGYNSSVIJWNZDA-AKFOCJAPSA-N
MW328.36 g/mol
LogP0.59
Rot. Bonds10

About methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate (PubChem CID 146018814) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate
PubChem CID146018814
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Namemethyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate
SMILESC=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(O)O[C@@H]1C(=O)OC
InChIInChI=1S/C16H24O7/c1-5-8-20-11-12(21-9-6-2)14(15(17)19-4)23-16(18)13(11)22-10-7-3/h5-7,11-14,16,18H,1-3,8-10H2,4H3/t11-,12-,13+,14-,16?/m0/s1
InChIKeyPGYNSSVIJWNZDA-AKFOCJAPSA-N
XLogP0.59
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 14077890
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-hydroxyoxane-2-carboxylate
CID 26470996
3,4,5,6-tetrakis(prop-2-enoxy)cyclohexane-1,2-diol
CID 15666729
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 157117652
(1R,2S,4S,5S)-3,6-bis(prop-2-enoxy)cyclohexane-1,2,4,5-tetrol
CID 10869017
methyl 4-prop-2-enoxycyclohexane-1-carboxylate
CID 114450554
6,8,9-tris(prop-2-enoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 15237962
methyl (2S,3S,4S,5R)-6-hydroxy-3-(4-oxopentanoyloxy)-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 134878449
methyl (2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152555
benzyl (2S,3S,4S,5S,6R)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 124523716
methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
(1S,2S,3S,4S,5R,6R)-5,6-bis(prop-2-enoxy)cyclohexane-1,2,3,4-tetrol
CID 23248808

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate (CID 146018814) is methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate is C=CCO[C@H]1[C@H](OCC=C)[C@@H](OCC=C)C(O)O[C@@H]1C(=O)OC.
What is the InChIKey of methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate?
The InChIKey is PGYNSSVIJWNZDA-AKFOCJAPSA-N. The full InChI is InChI=1S/C16H24O7/c1-5-8-20-11-12(21-9-6-2)14(15(17)19-4)23-16(18)13(11)22-10-7-3/h5-7,11-14,16,18H,1-3,8-10H2,4H3/t11-,12-,13+,14-,16?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate?
methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 0.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-6-hydroxy-3,4,5-tris(prop-2-enoxy)oxane-2-carboxylate is sourced from PubChem (CID 146018814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).