7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol

C20H38O14 — CID 45266818

IUPAC7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol
SMILESCOC(CC(OC)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)OC[C@@H]2O)O[C@@H]1C)C(O)C(O)C(O)CO
InChIInChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1
InChIKeyRLLUIOQFQQEFOI-MUZJKTBQSA-N
MW502.51 g/mol
LogP-4.84
Rot. Bonds11

About 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol

7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol (PubChem CID 45266818) has the molecular formula C20H38O14 and a molecular weight of 502.51 g/mol. Its IUPAC name is 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol.

Molecular Properties

Compound Name7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol
PubChem CID45266818
Molecular FormulaC20H38O14
Molecular Weight502.51 g/mol
Exact Mass502.23
IUPAC Name7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol
SMILESCOC(CC(OC)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)OC[C@@H]2O)O[C@@H]1C)C(O)C(O)C(O)CO
InChIInChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1
InChIKeyRLLUIOQFQQEFOI-MUZJKTBQSA-N
XLogP-4.84
TPSA228.22 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 5-4.84
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol with MolForge

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Launch Full Analysis

Related Compounds

dodecyl beta-D-maltoside
CID 114880
Cyclohexyl-Hexyl-Beta-D-Maltoside
CID 447688
Dodecyl-Alpha-D-Maltoside
CID 445456
alpha-D-Allopyranoside, 6-deoxy-4-O-octyl-alpha-D-glucopyranosyl 6-deoxy-4-O-octyl-
CID 5273359
Nonyl 4-O-Alpha-D-Glucopyranosyl-Beta-D-Glucopyranoside
CID 11712472
(-)-menthyl beta-D-glucoside
CID 5459767
Cymal-5
CID 5327073
(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 118711819
(1R,2R,4S)-p-Menthane-1,2,8-triol 8-glucoside
CID 73809750
Undecyl-Beta-D-Maltopyranoside
CID 447793
octyl 3-deoxy-2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-xylo-hexopyranoside
CID 46937084
2-Ethylhexyl 6-O-alpha-D-glucopyranosyl-alpha-D-glucopyranoside
CID 56842686

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol?
The IUPAC name of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol (CID 45266818) is 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol.
What is the SMILES notation for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol?
The canonical SMILES for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol is COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@@H](O[C@H]2[C@H](O)[C@@H](O)OC[C@@H]2O)O[C@@H]1C)C(O)C(O)C(O)CO.
What is the InChIKey of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol?
The InChIKey is RLLUIOQFQQEFOI-MUZJKTBQSA-N. The full InChI is InChI=1S/C20H38O14/c1-8-20(29,13(31-3)4-12(30-2)15(26)14(25)10(23)6-21)5-9(22)19(33-8)34-17-11(24)7-32-18(28)16(17)27/h8-19,21-29H,4-7H2,1-3H3/t8-,9-,10?,11+,12?,13?,14?,15?,16+,17-,18+,19-,20-/m1/s1.
What are the key properties of 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol?
7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol has a molecular weight of 502.51 g/mol, XLogP of -4.84, 11 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S,3S,4R,5S)-2,3,5-trihydroxyoxan-4-yl]oxyoxan-3-yl]-5,7-dimethoxyheptane-1,2,3,4-tetrol is sourced from PubChem (CID 45266818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).