(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

C41H52O11 — CID 101159809

IUPAC(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCOC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1OC(COCc2ccccc2)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C41H52O11/c1-40(2)47-27-33(50-40)34(36-37(38(42-5)43-6)52-41(3,4)51-36)49-39-35(46-25-30-20-14-9-15-21-30)32(45-24-29-18-12-8-13-19-29)22-31(48-39)26-44-23-28-16-10-7-11-17-28/h7-22,32-39H,23-27H2,1-6H3/t32-,33+,34+,35+,36-,37+,39-/m0/s1
InChIKeyNMGDYDABSNFGJK-JSRMJMNLSA-N
MW720.86 g/mol
LogP6.29
Rot. Bonds17

About (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran

(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (PubChem CID 101159809) has the molecular formula C41H52O11 and a molecular weight of 720.86 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
PubChem CID101159809
Molecular FormulaC41H52O11
Molecular Weight720.86 g/mol
Exact Mass720.35
IUPAC Name(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran
SMILESCOC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1OC(COCc2ccccc2)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C41H52O11/c1-40(2)47-27-33(50-40)34(36-37(38(42-5)43-6)52-41(3,4)51-36)49-39-35(46-25-30-20-14-9-15-21-30)32(45-24-29-18-12-8-13-19-29)22-31(48-39)26-44-23-28-16-10-7-11-17-28/h7-22,32-39H,23-27H2,1-6H3/t32-,33+,34+,35+,36-,37+,39-/m0/s1
InChIKeyNMGDYDABSNFGJK-JSRMJMNLSA-N
XLogP6.29
TPSA101.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 101159802
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[5-(phenylmethoxymethyl)furan-2-yl]methanol
CID 15098486
(4S)-4-[(1R)-1-fluoro-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolane
CID 140879278
[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 101152772
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
(2S,3R)-3-[[(3aS,4R,6S,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-3-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
CID 177431196
(3R,5R)-5-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-3-phenylmethoxyoxolan-2-one
CID 11508056
[(R)-[(4R,5S)-3-acetyl-2-oxo-4-(phenylmethoxymethyl)-1,3-oxazolidin-5-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] acetate
CID 10598264
2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N-[2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethyl]ethanamine
CID 100983372
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(1S,2R,6R,8R,9S)-8-[2-[(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]ethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10818227
(3S,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-1-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butan-2-one
CID 11061583

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The IUPAC name of (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran (CID 101159809) is (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is COC(OC)[C@@H]1OC(C)(C)O[C@H]1[C@H](O[C@@H]1OC(COCc2ccccc2)=C[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
The InChIKey is NMGDYDABSNFGJK-JSRMJMNLSA-N. The full InChI is InChI=1S/C41H52O11/c1-40(2)47-27-33(50-40)34(36-37(38(42-5)43-6)52-41(3,4)51-36)49-39-35(46-25-30-20-14-9-15-21-30)32(45-24-29-18-12-8-13-19-29)22-31(48-39)26-44-23-28-16-10-7-11-17-28/h7-22,32-39H,23-27H2,1-6H3/t32-,33+,34+,35+,36-,37+,39-/m0/s1.
What are the key properties of (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran?
(2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran has a molecular weight of 720.86 g/mol, XLogP of 6.29, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 101159809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).