(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

C51H52O10 — CID 162668355

IUPAC(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C51H52O10/c52-49(53)43-34-59-50(45-41(26-27-42(43)45)33-54-28-36-16-6-1-7-17-36)61-51-48(58-32-40-24-14-5-15-25-40)47(57-31-39-22-12-4-13-23-39)46(56-30-38-20-10-3-11-21-38)44(60-51)35-55-29-37-18-8-2-9-19-37/h1-26,34,42,44-48,50-51H,27-33,35H2,(H,52,53)/t42-,44-,45-,46-,47+,48-,50+,51+/m1/s1
InChIKeyXXAXGEQETYDJPA-UUPFACAWSA-N
MW824.97 g/mol
LogP8.81
Rot. Bonds20

About (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid

(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (PubChem CID 162668355) has the molecular formula C51H52O10 and a molecular weight of 824.97 g/mol. Its IUPAC name is (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
PubChem CID162668355
Molecular FormulaC51H52O10
Molecular Weight824.97 g/mol
Exact Mass824.36
IUPAC Name(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
SMILESO=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIInChI=1S/C51H52O10/c52-49(53)43-34-59-50(45-41(26-27-42(43)45)33-54-28-36-16-6-1-7-17-36)61-51-48(58-32-40-24-14-5-15-25-40)47(57-31-39-22-12-4-13-23-39)46(56-30-38-20-10-3-11-21-38)44(60-51)35-55-29-37-18-8-2-9-19-37/h1-26,34,42,44-48,50-51H,27-33,35H2,(H,52,53)/t42-,44-,45-,46-,47+,48-,50+,51+/m1/s1
InChIKeyXXAXGEQETYDJPA-UUPFACAWSA-N
XLogP8.81
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid with MolForge

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Related Compounds

Sucrose octabenzoate
CID 25113553
beta-D-Glucopyranose, pentabenzoate
CID 11767681
NCGC00169681-03_C22H26O10_[(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
CID 5319332
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,5S)-5-hydroxy-1-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methoxy]undecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
CID 76324363
methyl (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 162667314
1,2,3,4,6-Penta-O-benzoyl-alpha-D-glucopyranose
CID 10930521
(1S,4aS,7aS)-1-[(2S,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4,7-dicarboxylic acid
CID 44583800
[(2R,3R,4R,5R,6S)-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]-3-fluorooxan-2-yl]methyl benzoate
CID 137654136
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 13846496
methyl 2,3,4,6-tetra-O-benzoyl-alpha-d-galacto-pyranoside
CID 13846495
Hedycoryside A
CID 16757443
Hedycoryside C
CID 16757445

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The IUPAC name of (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (CID 162668355) is (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid.
What is the SMILES notation for (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The canonical SMILES for (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12.
What is the InChIKey of (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
The InChIKey is XXAXGEQETYDJPA-UUPFACAWSA-N. The full InChI is InChI=1S/C51H52O10/c52-49(53)43-34-59-50(45-41(26-27-42(43)45)33-54-28-36-16-6-1-7-17-36)61-51-48(58-32-40-24-14-5-15-25-40)47(57-31-39-22-12-4-13-23-39)46(56-30-38-20-10-3-11-21-38)44(60-51)35-55-29-37-18-8-2-9-19-37/h1-26,34,42,44-48,50-51H,27-33,35H2,(H,52,53)/t42-,44-,45-,46-,47+,48-,50+,51+/m1/s1.
What are the key properties of (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid?
(1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid has a molecular weight of 824.97 g/mol, XLogP of 8.81, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7aS)-7-(phenylmethoxymethyl)-1-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid is sourced from PubChem (CID 162668355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).