(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one

C42H46O10 — CID 102122548

IUPAC(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
SMILESCC1(C)O[C@H]2O[C@H](C(O)[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3=O)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C42H46O10/c1-42(2)51-40-39(48-26-31-21-13-6-14-22-31)38(50-41(40)52-42)34(44)36-33(43)37(47-25-30-19-11-5-12-20-30)35(46-24-29-17-9-4-10-18-29)32(49-36)27-45-23-28-15-7-3-8-16-28/h3-22,32,34-41,44H,23-27H2,1-2H3/t32-,34?,35-,36+,37-,38-,39+,40-,41-/m1/s1
InChIKeyRXIUSTJQNZWDNN-DGLNYKQHSA-N
MW710.82 g/mol
LogP5.53
Rot. Bonds15

About (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one

(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one (PubChem CID 102122548) has the molecular formula C42H46O10 and a molecular weight of 710.82 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one.

Molecular Properties

Compound Name(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
PubChem CID102122548
Molecular FormulaC42H46O10
Molecular Weight710.82 g/mol
Exact Mass710.31
IUPAC Name(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one
SMILESCC1(C)O[C@H]2O[C@H](C(O)[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3=O)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C42H46O10/c1-42(2)51-40-39(48-26-31-21-13-6-14-22-31)38(50-41(40)52-42)34(44)36-33(43)37(47-25-30-19-11-5-12-20-30)35(46-24-29-17-9-4-10-18-29)32(49-36)27-45-23-28-15-7-3-8-16-28/h3-22,32,34-41,44H,23-27H2,1-2H3/t32-,34?,35-,36+,37-,38-,39+,40-,41-/m1/s1
InChIKeyRXIUSTJQNZWDNN-DGLNYKQHSA-N
XLogP5.53
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one with MolForge

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Related Compounds

(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517
(1S,2S,6R,8R,9R)-8-[[(3aS,5R,6R,7S,7aS)-2-methyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 102216834
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
[(2S,3S,4R,5R)-2-[[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 122216735

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The IUPAC name of (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one (CID 102122548) is (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one.
What is the SMILES notation for (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The canonical SMILES for (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one is CC1(C)O[C@H]2O[C@H](C(O)[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)C3=O)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
The InChIKey is RXIUSTJQNZWDNN-DGLNYKQHSA-N. The full InChI is InChI=1S/C42H46O10/c1-42(2)51-40-39(48-26-31-21-13-6-14-22-31)38(50-41(40)52-42)34(44)36-33(43)37(47-25-30-19-11-5-12-20-30)35(46-24-29-17-9-4-10-18-29)32(49-36)27-45-23-28-15-7-3-8-16-28/h3-22,32,34-41,44H,23-27H2,1-2H3/t32-,34?,35-,36+,37-,38-,39+,40-,41-/m1/s1.
What are the key properties of (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one?
(2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one has a molecular weight of 710.82 g/mol, XLogP of 5.53, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-2-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-hydroxymethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-one is sourced from PubChem (CID 102122548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).