[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

C27H46O19 — CID 89011649

IUPAC[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC1C(O)C(COC2OC(COC)C(O)C(O)C2O)OC(OCC2OC(OC)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C27H46O19/c1-10(2)24(37)41-6-11(28)5-40-23-17(31)14(9-42-26-21(35)19(33)15(29)12(45-26)7-38-3)46-27(22(23)36)43-8-13-16(30)18(32)20(34)25(39-4)44-13/h11-23,25-36H,1,5-9H2,2-4H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23?,25?,26?,27?/m0/s1
InChIKeyBGQOTYDEGYJJRZ-KUFGTPBDSA-N
MW674.65 g/mol
LogP-5.76
Rot. Bonds15

About [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 89011649) has the molecular formula C27H46O19 and a molecular weight of 674.65 g/mol. Its IUPAC name is [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID89011649
Molecular FormulaC27H46O19
Molecular Weight674.65 g/mol
Exact Mass674.26
IUPAC Name[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COC1C(O)C(COC2OC(COC)C(O)C(O)C2O)OC(OCC2OC(OC)C(O)C(O)C2O)[C@H]1O
InChIInChI=1S/C27H46O19/c1-10(2)24(37)41-6-11(28)5-40-23-17(31)14(9-42-26-21(35)19(33)15(29)12(45-26)7-38-3)46-27(22(23)36)43-8-13-16(30)18(32)20(34)25(39-4)44-13/h11-23,25-36H,1,5-9H2,2-4H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23?,25?,26?,27?/m0/s1
InChIKeyBGQOTYDEGYJJRZ-KUFGTPBDSA-N
XLogP-5.76
TPSA282.21 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.65
LogP ≤ 5-5.76
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229
(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-methoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5288759
(2R,4S,5S)-2-[[(3R,4S,6R)-6-[(2S,4S,5R)-2-[(2R,4S,5R)-2-[(3R,4S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-3,5-dihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89270931
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl (3R)-3,4-dihydroxy-2-methylidenebutanoate
CID 45104145
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 10926361
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162937440
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101094442
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101155404
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxepane-3,4,5,6-tetrol
CID 25194280
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
6-[[amino-[(3R,4S,6R)-3,5-dihydroxy-2-(methoxymethyl)-6-[[(3S,4S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxan-4-yl]oxymethylidene]amino]hexanoic acid
CID 162457093

Frequently Asked Questions

What is the IUPAC name of [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate (CID 89011649) is [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COC1C(O)C(COC2OC(COC)C(O)C(O)C2O)OC(OCC2OC(OC)C(O)C(O)C2O)[C@H]1O.
What is the InChIKey of [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is BGQOTYDEGYJJRZ-KUFGTPBDSA-N. The full InChI is InChI=1S/C27H46O19/c1-10(2)24(37)41-6-11(28)5-40-23-17(31)14(9-42-26-21(35)19(33)15(29)12(45-26)7-38-3)46-27(22(23)36)43-8-13-16(30)18(32)20(34)25(39-4)44-13/h11-23,25-36H,1,5-9H2,2-4H3/t11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22-,23?,25?,26?,27?/m0/s1.
What are the key properties of [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 674.65 g/mol, XLogP of -5.76, 15 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S)-3,5-dihydroxy-2-[[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxymethyl]-6-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89011649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).