(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol

C26H38O11 — CID 144652638

IUPAC(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(/C=C/C[C@H]2O[C@H](CO)C(O)[C@H](O)[C@@H]2O)c(OC)cc1/C=C/C[C@H]1OC(C)[C@@H](O)C(O)C1O
InChIInChI=1S/C26H38O11/c1-13-21(28)25(32)22(29)16(36-13)8-4-6-14-10-19(35-3)15(11-18(14)34-2)7-5-9-17-23(30)26(33)24(31)20(12-27)37-17/h4-7,10-11,13,16-17,20-33H,8-9,12H2,1-3H3/b6-4+,7-5+/t13?,16-,17-,20-,21-,22?,23-,24?,25?,26-/m1/s1
InChIKeyRBPGTAYHZLKQAZ-GDFHQPERSA-N
MW526.58 g/mol
LogP-0.78
Rot. Bonds9

About (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol

(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol (PubChem CID 144652638) has the molecular formula C26H38O11 and a molecular weight of 526.58 g/mol. Its IUPAC name is (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol
PubChem CID144652638
Molecular FormulaC26H38O11
Molecular Weight526.58 g/mol
Exact Mass526.24
IUPAC Name(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(/C=C/C[C@H]2O[C@H](CO)C(O)[C@H](O)[C@@H]2O)c(OC)cc1/C=C/C[C@H]1OC(C)[C@@H](O)C(O)C1O
InChIInChI=1S/C26H38O11/c1-13-21(28)25(32)22(29)16(36-13)8-4-6-14-10-19(35-3)15(11-18(14)34-2)7-5-9-17-23(30)26(33)24(31)20(12-27)37-17/h4-7,10-11,13,16-17,20-33H,8-9,12H2,1-3H3/b6-4+,7-5+/t13?,16-,17-,20-,21-,22?,23-,24?,25?,26-/m1/s1
InChIKeyRBPGTAYHZLKQAZ-GDFHQPERSA-N
XLogP-0.78
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 5-0.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 118332787
(3R,4R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 67472419
(3R,4S,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 89126966
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59116084
(4R,5R)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 143617458
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(E)-3-[3-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]oxane-3,4,5-triol
CID 90251020
actinium;(3R,6S)-2-(hydroxymethyl)-6-methyloxane-3,4,5-triol
CID 59934625
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669
(2R,3R,4R,5S,6R)-2-[(E)-3-[3-fluoro-4-[(E)-3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122492107

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol (CID 144652638) is (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol is COc1cc(/C=C/C[C@H]2O[C@H](CO)C(O)[C@H](O)[C@@H]2O)c(OC)cc1/C=C/C[C@H]1OC(C)[C@@H](O)C(O)C1O.
What is the InChIKey of (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol?
The InChIKey is RBPGTAYHZLKQAZ-GDFHQPERSA-N. The full InChI is InChI=1S/C26H38O11/c1-13-21(28)25(32)22(29)16(36-13)8-4-6-14-10-19(35-3)15(11-18(14)34-2)7-5-9-17-23(30)26(33)24(31)20(12-27)37-17/h4-7,10-11,13,16-17,20-33H,8-9,12H2,1-3H3/b6-4+,7-5+/t13?,16-,17-,20-,21-,22?,23-,24?,25?,26-/m1/s1.
What are the key properties of (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol?
(2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol has a molecular weight of 526.58 g/mol, XLogP of -0.78, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[(E)-3-[2,5-dimethoxy-4-[(E)-3-[(2R,3S,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-1-enyl]phenyl]prop-2-enyl]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 144652638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).