(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol

C24H26O6 — CID 163185722

IUPAC(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol
SMILESC/C=C/c1ccc2oc(-c3ccc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c(C)c2c1
InChIInChI=1S/C24H26O6/c1-4-5-15-6-11-19-18(12-15)13(2)23(30-19)16-7-9-17(10-8-16)29-24-22(27)21(26)20(25)14(3)28-24/h4-12,14,20-22,24-27H,1-3H3/b5-4+/t14-,20-,21+,22+,24+/m1/s1
InChIKeyTWGHXVKHVUGVCO-LGFCNULLSA-N
MW410.47 g/mol
LogP3.65
Rot. Bonds4

About (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol (PubChem CID 163185722) has the molecular formula C24H26O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol
PubChem CID163185722
Molecular FormulaC24H26O6
Molecular Weight410.47 g/mol
Exact Mass410.17
IUPAC Name(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol
SMILESC/C=C/c1ccc2oc(-c3ccc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c(C)c2c1
InChIInChI=1S/C24H26O6/c1-4-5-15-6-11-19-18(12-15)13(2)23(30-19)16-7-9-17(10-8-16)29-24-22(27)21(26)20(25)14(3)28-24/h4-12,14,20-22,24-27H,1-3H3/b5-4+/t14-,20-,21+,22+,24+/m1/s1
InChIKeyTWGHXVKHVUGVCO-LGFCNULLSA-N
XLogP3.65
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol
CID 5357968
(E)-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 101375971
(2S,4S,5R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 90397338
(3R,4S,5R,6R)-2-(4-aminophenoxy)-6-methyloxane-3,4,5-triol
CID 22887138
2-(4-hydroxyphenyl)-5-[(E)-prop-1-enyl]-1-benzofuran-3-ol
CID 101035333
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
(2R,3S,4S,5R,6S)-2-methyl-6-naphthalen-2-yloxyoxane-3,4,5-triol
CID 70423930
7-hydroxy-2-(4-hydroxyphenyl)-3-methyl-5-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162881615
5-hydroxy-2-(4-hydroxyphenyl)-7-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 162948891
5-hydroxy-2-(4-hydroxyphenyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CID 11972389
5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
CID 162948890
2-methyl-6-[[3,4,5-trihydroxy-6-(2-hydroxy-4-prop-1-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 162789497

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol (CID 163185722) is (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol is C/C=C/c1ccc2oc(-c3ccc(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c(C)c2c1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol?
The InChIKey is TWGHXVKHVUGVCO-LGFCNULLSA-N. The full InChI is InChI=1S/C24H26O6/c1-4-5-15-6-11-19-18(12-15)13(2)23(30-19)16-7-9-17(10-8-16)29-24-22(27)21(26)20(25)14(3)28-24/h4-12,14,20-22,24-27H,1-3H3/b5-4+/t14-,20-,21+,22+,24+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol has a molecular weight of 410.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-methyl-6-[4-[3-methyl-5-[(E)-prop-1-enyl]-1-benzofuran-2-yl]phenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163185722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).