(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol

C19H36O12 — CID 58201978

IUPAC(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILESCC(C)(C)C[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O12/c1-19(2,3)4-8(21)12(23)10(5-20)30-18-16(27)14(25)11(7-29-18)31-17-15(26)13(24)9(22)6-28-17/h8-18,20-27H,4-7H2,1-3H3/t8-,9+,10+,11?,12+,13-,14+,15+,16-,17?,18+/m0/s1
InChIKeyHWORCWGWPDSLLK-MWPPQKPCSA-N
MW456.49 g/mol
LogP-3.58
Rot. Bonds8

About (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol

(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 58201978) has the molecular formula C19H36O12 and a molecular weight of 456.49 g/mol. Its IUPAC name is (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
PubChem CID58201978
Molecular FormulaC19H36O12
Molecular Weight456.49 g/mol
Exact Mass456.22
IUPAC Name(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol
SMILESCC(C)(C)C[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H36O12/c1-19(2,3)4-8(21)12(23)10(5-20)30-18-16(27)14(25)11(7-29-18)31-17-15(26)13(24)9(22)6-28-17/h8-18,20-27H,4-7H2,1-3H3/t8-,9+,10+,11?,12+,13-,14+,15+,16-,17?,18+/m0/s1
InChIKeyHWORCWGWPDSLLK-MWPPQKPCSA-N
XLogP-3.58
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.49
LogP ≤ 5-3.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol (CID 58201978) is (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol is CC(C)(C)C[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1OCC(OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol?
The InChIKey is HWORCWGWPDSLLK-MWPPQKPCSA-N. The full InChI is InChI=1S/C19H36O12/c1-19(2,3)4-8(21)12(23)10(5-20)30-18-16(27)14(25)11(7-29-18)31-17-15(26)13(24)9(22)6-28-17/h8-18,20-27H,4-7H2,1-3H3/t8-,9+,10+,11?,12+,13-,14+,15+,16-,17?,18+/m0/s1.
What are the key properties of (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol?
(3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 456.49 g/mol, XLogP of -3.58, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[(4S,5S,6R)-4,5-dihydroxy-6-[(2R,3R,4S)-1,3,4-trihydroxy-6,6-dimethylheptan-2-yl]oxyoxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 58201978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).