(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

C27H46O12 — CID 158405936

IUPAC(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC[C@@H](C)C1O[C@@](O)(CO)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.OC[C@@H](O)C1O[C@@](O)(CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H30O4.C8H16O8/c1-5-13(2)17-14(3)15(4)18(19(21,12-20)23-17)22-11-16-9-7-6-8-10-16;9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6/h6-10,13-15,17-18,20-21H,5,11-12H2,1-4H3;3-7,9-15H,1-2H2/t13-,14+,15+,17?,18?,19+;3-,4+,5+,6?,7?,8+/m11/s1
InChIKeyGYRSERDAZQPWFR-LUOZGLNASA-N
MW562.65 g/mol
LogP-1.53
Rot. Bonds9

About (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 158405936) has the molecular formula C27H46O12 and a molecular weight of 562.65 g/mol. Its IUPAC name is (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID158405936
Molecular FormulaC27H46O12
Molecular Weight562.65 g/mol
Exact Mass562.30
IUPAC Name(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILESCC[C@@H](C)C1O[C@@](O)(CO)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.OC[C@@H](O)C1O[C@@](O)(CO)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H30O4.C8H16O8/c1-5-13(2)17-14(3)15(4)18(19(21,12-20)23-17)22-11-16-9-7-6-8-10-16;9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6/h6-10,13-15,17-18,20-21H,5,11-12H2,1-4H3;3-7,9-15H,1-2H2/t13-,14+,15+,17?,18?,19+;3-,4+,5+,6?,7?,8+/m11/s1
InChIKeyGYRSERDAZQPWFR-LUOZGLNASA-N
XLogP-1.53
TPSA209.76 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 5-1.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 158405936) is (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol is CC[C@@H](C)C1O[C@@](O)(CO)C(OCc2ccccc2)[C@@H](C)[C@@H]1C.OC[C@@H](O)C1O[C@@](O)(CO)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is GYRSERDAZQPWFR-LUOZGLNASA-N. The full InChI is InChI=1S/C19H30O4.C8H16O8/c1-5-13(2)17-14(3)15(4)18(19(21,12-20)23-17)22-11-16-9-7-6-8-10-16;9-1-3(11)6-4(12)5(13)7(14)8(15,2-10)16-6/h6-10,13-15,17-18,20-21H,5,11-12H2,1-4H3;3-7,9-15H,1-2H2/t13-,14+,15+,17?,18?,19+;3-,4+,5+,6?,7?,8+/m11/s1.
What are the key properties of (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 562.65 g/mol, XLogP of -1.53, 9 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-[(2R)-butan-2-yl]-2-(hydroxymethyl)-4,5-dimethyl-3-phenylmethoxyoxan-2-ol;(2S,4S,5S)-6-[(1R)-1,2-dihydroxyethyl]-2-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 158405936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).