(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol

C37H46O9 — CID 11498271

IUPAC(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OC)O[C@H](C)[C@H]2OCc2ccccc2)O[C@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H46O9/c1-5-21-40-33-30(38)36(44-25(2)31(33)41-22-27-15-9-6-10-16-27)46-34-32(42-23-28-17-11-7-12-18-28)26(3)45-37(39-4)35(34)43-24-29-19-13-8-14-20-29/h5-20,25-26,30-38H,1,21-24H2,2-4H3/t25-,26-,30+,31-,32-,33-,34+,35+,36+,37+/m1/s1
InChIKeyRZIVAFRLRKWUFK-WHKYLEMSSA-N
MW634.77 g/mol
LogP5.20
Rot. Bonds15

About (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol

(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol (PubChem CID 11498271) has the molecular formula C37H46O9 and a molecular weight of 634.77 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
PubChem CID11498271
Molecular FormulaC37H46O9
Molecular Weight634.77 g/mol
Exact Mass634.31
IUPAC Name(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
SMILESC=CCO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OC)O[C@H](C)[C@H]2OCc2ccccc2)O[C@H](C)[C@H]1OCc1ccccc1
InChIInChI=1S/C37H46O9/c1-5-21-40-33-30(38)36(44-25(2)31(33)41-22-27-15-9-6-10-16-27)46-34-32(42-23-28-17-11-7-12-18-28)26(3)45-37(39-4)35(34)43-24-29-19-13-8-14-20-29/h5-20,25-26,30-38H,1,21-24H2,2-4H3/t25-,26-,30+,31-,32-,33-,34+,35+,36+,37+/m1/s1
InChIKeyRZIVAFRLRKWUFK-WHKYLEMSSA-N
XLogP5.20
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.77
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol with MolForge

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Related Compounds

(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
2-methyl-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxane
CID 42609162
(2R,3S,4S,5R,6R)-2-methyl-3-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11377812
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2S,3R,4S,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11182376
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
(2R,3R,6R)-2-methyl-5-phenylmethoxy-6-prop-2-enoxyoxane-3,4-diol
CID 170516720
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
[(2S,3S,4S,5R,6R)-5-hydroxy-2-methyl-6-phenylmethoxy-4-prop-2-enoxyoxan-3-yl] benzoate
CID 11280965
6-(4,5-dihydroxy-2-methoxy-6-methyloxan-3-yl)oxy-2-methyl-5-phenylmethoxyoxane-3,4-diol
CID 163040985

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol?
The IUPAC name of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol (CID 11498271) is (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol?
The canonical SMILES for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol is C=CCO[C@@H]1[C@H](O)[C@H](O[C@@H]2[C@H](OCc3ccccc3)[C@@H](OC)O[C@H](C)[C@H]2OCc2ccccc2)O[C@H](C)[C@H]1OCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol?
The InChIKey is RZIVAFRLRKWUFK-WHKYLEMSSA-N. The full InChI is InChI=1S/C37H46O9/c1-5-21-40-33-30(38)36(44-25(2)31(33)41-22-27-15-9-6-10-16-27)46-34-32(42-23-28-17-11-7-12-18-28)26(3)45-37(39-4)35(34)43-24-29-19-13-8-14-20-29/h5-20,25-26,30-38H,1,21-24H2,2-4H3/t25-,26-,30+,31-,32-,33-,34+,35+,36+,37+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol?
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol has a molecular weight of 634.77 g/mol, XLogP of 5.20, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol is sourced from PubChem (CID 11498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).