(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

C54H56O11 — CID 10581495

IUPAC(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESOC1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H56O11/c55-52-50(59-34-41-25-13-4-14-26-41)48(57-32-39-21-9-2-10-22-39)46(44(62-52)36-56-31-38-19-7-1-8-20-38)65-54-51(60-35-42-27-15-5-16-28-42)49(58-33-40-23-11-3-12-24-40)47-45(63-54)37-61-53(64-47)43-29-17-6-18-30-43/h1-30,44-55H,31-37H2/t44-,45-,46-,47+,48+,49+,50-,51-,52?,53+,54+/m1/s1
InChIKeyVATVIEFBIVTQQW-WJFXCESJSA-N
MW881.03 g/mol
LogP8.49
Rot. Bonds19

About (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol

(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (PubChem CID 10581495) has the molecular formula C54H56O11 and a molecular weight of 881.03 g/mol. Its IUPAC name is (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
PubChem CID10581495
Molecular FormulaC54H56O11
Molecular Weight881.03 g/mol
Exact Mass880.38
IUPAC Name(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
SMILESOC1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C54H56O11/c55-52-50(59-34-41-25-13-4-14-26-41)48(57-32-39-21-9-2-10-22-39)46(44(62-52)36-56-31-38-19-7-1-8-20-38)65-54-51(60-35-42-27-15-5-16-28-42)49(58-33-40-23-11-3-12-24-40)47-45(63-54)37-61-53(64-47)43-29-17-6-18-30-43/h1-30,44-55H,31-37H2/t44-,45-,46-,47+,48+,49+,50-,51-,52?,53+,54+/m1/s1
InChIKeyVATVIEFBIVTQQW-WJFXCESJSA-N
XLogP8.49
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.03
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800
(2S,4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6S)-6-methylsulfanyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10772085
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-7-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102244235
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102240967
(4aR,6R,7R,8R,8aR)-6-methoxy-2-phenyl-8-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 101206015
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-8-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102396173
(2R,5R,6S)-5-[[(6S,7S,8aS)-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90287533
(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7,8-bis[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 162786707
(4aR,6S,7R,8S,8aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-7-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10533557
(2S,4aR,6S,7R,8S,8aS)-6-fluoro-2-phenyl-7-phenylmethoxy-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134936588
(2S,4aR,6S,7R,8R,8aS)-8-[(4-methoxyphenyl)methoxy]-2-phenyl-6-[(2R,3R,4S,5R,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 11104953
(2R,4aR,6S,7S,8S,8aR)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-8-prop-2-ynoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11527993

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The IUPAC name of (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol (CID 10581495) is (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol.
What is the SMILES notation for (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The canonical SMILES for (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is OC1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
The InChIKey is VATVIEFBIVTQQW-WJFXCESJSA-N. The full InChI is InChI=1S/C54H56O11/c55-52-50(59-34-41-25-13-4-14-26-41)48(57-32-39-21-9-2-10-22-39)46(44(62-52)36-56-31-38-19-7-1-8-20-38)65-54-51(60-35-42-27-15-5-16-28-42)49(58-33-40-23-11-3-12-24-40)47-45(63-54)37-61-53(64-47)43-29-17-6-18-30-43/h1-30,44-55H,31-37H2/t44-,45-,46-,47+,48+,49+,50-,51-,52?,53+,54+/m1/s1.
What are the key properties of (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol?
(3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol has a molecular weight of 881.03 g/mol, XLogP of 8.49, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-5-[[(2S,4aR,6S,7R,8S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol is sourced from PubChem (CID 10581495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).