(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol

C23H26O8 — CID 71461984

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1CC=C2CO
InChIInChI=1S/C23H26O8/c1-29-17-8-15-13(10-24)7-6-12-4-2-3-5-14(12)16(15)9-18(17)30-23-22(28)21(27)20(26)19(11-25)31-23/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeySABDCGUULUIQAJ-XNBWIAOKSA-N
MW430.45 g/mol
LogP0.47
Rot. Bonds5

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol (PubChem CID 71461984) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
PubChem CID71461984
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol
SMILESCOc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1CC=C2CO
InChIInChI=1S/C23H26O8/c1-29-17-8-15-13(10-24)7-6-12-4-2-3-5-14(12)16(15)9-18(17)30-23-22(28)21(27)20(26)19(11-25)31-23/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeySABDCGUULUIQAJ-XNBWIAOKSA-N
XLogP0.47
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol with MolForge

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Related Compounds

2-[[5,13-dimethoxy-8-(methoxymethyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,8,12,14-heptaenyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78071677
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 70179974
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 69086659
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2-methoxyphenoxy]oxane-3,4,5-triol
CID 71254851
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
3-methoxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 91581260
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 87271234
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
CID 6452133
(2S,3R,4S,5S,6R)-2-(2,4-dimethoxy-3,6-diphenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 139586295

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol (CID 71461984) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol is COc1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)-c1ccccc1CC=C2CO.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol?
The InChIKey is SABDCGUULUIQAJ-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H26O8/c1-29-17-8-15-13(10-24)7-6-12-4-2-3-5-14(12)16(15)9-18(17)30-23-22(28)21(27)20(26)19(11-25)31-23/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol has a molecular weight of 430.45 g/mol, XLogP of 0.47, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[8-(hydroxymethyl)-5-methoxy-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl]oxy]oxane-3,4,5-triol is sourced from PubChem (CID 71461984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).