(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol

C27H32O10 — CID 138533284

IUPAC(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESC=C(C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cccc1/C=C\C
InChIInChI=1S/C27H32O10/c1-3-5-15-6-4-7-16(9-11-18-23(31)27(35)25(33)20(13-29)37-18)21(15)14(2)8-10-17-22(30)26(34)24(32)19(12-28)36-17/h3-7,17-20,22-35H,2,12-13H2,1H3/b5-3-/t17-,18-,19-,20-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyOAGTZSPRMGFTPQ-APFRKRDRSA-N
MW516.54 g/mol
LogP-2.23
Rot. Bonds4

About (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (PubChem CID 138533284) has the molecular formula C27H32O10 and a molecular weight of 516.54 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
PubChem CID138533284
Molecular FormulaC27H32O10
Molecular Weight516.54 g/mol
Exact Mass516.20
IUPAC Name(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol
SMILESC=C(C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cccc1/C=C\C
InChIInChI=1S/C27H32O10/c1-3-5-15-6-4-7-16(9-11-18-23(31)27(35)25(33)20(13-29)37-18)21(15)14(2)8-10-17-22(30)26(34)24(32)19(12-28)36-17/h3-7,17-20,22-35H,2,12-13H2,1H3/b5-3-/t17-,18-,19-,20-,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyOAGTZSPRMGFTPQ-APFRKRDRSA-N
XLogP-2.23
TPSA180.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 5-2.23
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5R,6R)-2-((12S,14R,15R,16R,17R,E)-3-((E)-3-((2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-tetrahydro-2H-pyran-2-yl)prop-1-enyl)cinnamyl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 44586863
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-[(E)-3-[3-[(E)-3-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
CID 56676387
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylmethyl]naphthalen-1-yl]methylselanyl]oxane-3,4,5-triol
CID 137635670
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[4-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylmethyl]naphthalen-1-yl]methylselanyl]oxane-3,4,5-triol
CID 137647245
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylmethyl]phenyl]methylselanyl]oxane-3,4,5-triol
CID 137653688
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[[6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]selanylmethyl]naphthalen-2-yl]methylselanyl]oxane-3,4,5-triol
CID 137659076
(2r,3s,4r,5s,6r)-2-(Hydroxymethyl)-6-[3-(Naphthalen-1-Yl)propyl]oxane-3,4,5-Triol
CID 118796343
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 76683524
(2R,3S,4R,5S,6R)-2-[2-[3-fluoro-4-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 76684946
2-[2-[3-Fluoro-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123137323
2-(Hydroxymethyl)-6-[2-[3-(trifluoromethyl)-4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]ethynyl]oxane-3,4,5-triol
CID 123399075
(5S)-2-[2-[3-(fluoromethyl)-4-[2-(fluoromethyl)-4-[2-[(5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]phenyl]phenyl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144652791

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol (CID 138533284) is (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is C=C(C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1c(C#C[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cccc1/C=C\C.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
The InChIKey is OAGTZSPRMGFTPQ-APFRKRDRSA-N. The full InChI is InChI=1S/C27H32O10/c1-3-5-15-6-4-7-16(9-11-18-23(31)27(35)25(33)20(13-29)37-18)21(15)14(2)8-10-17-22(30)26(34)24(32)19(12-28)36-17/h3-7,17-20,22-35H,2,12-13H2,1H3/b5-3-/t17-,18-,19-,20-,22-,23-,24-,25-,26-,27-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol has a molecular weight of 516.54 g/mol, XLogP of -2.23, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-[3-[(Z)-prop-1-enyl]-2-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-1-en-3-yn-2-yl]phenyl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 138533284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).