3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate

C27H32O9S — CID 23660696

IUPAC3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate
SMILESCOc1ccc(CO[C@H]2C[C@@H](C#CCOS(C)(=O)=O)O[C@@H]3O[C@H](OC)C[C@@]32OCc2ccccc2)cc1
InChIInChI=1S/C27H32O9S/c1-30-22-13-11-21(12-14-22)18-32-24-16-23(10-7-15-34-37(3,28)29)35-26-27(24,17-25(31-2)36-26)33-19-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26H,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m1/s1
InChIKeyOMZRHFWULCYWGC-KQZFZZGISA-N
MW532.61 g/mol
LogP3.02
Rot. Bonds10

About 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate

3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate (PubChem CID 23660696) has the molecular formula C27H32O9S and a molecular weight of 532.61 g/mol. Its IUPAC name is 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate
PubChem CID23660696
Molecular FormulaC27H32O9S
Molecular Weight532.61 g/mol
Exact Mass532.18
IUPAC Name3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate
SMILESCOc1ccc(CO[C@H]2C[C@@H](C#CCOS(C)(=O)=O)O[C@@H]3O[C@H](OC)C[C@@]32OCc2ccccc2)cc1
InChIInChI=1S/C27H32O9S/c1-30-22-13-11-21(12-14-22)18-32-24-16-23(10-7-15-34-37(3,28)29)35-26-27(24,17-25(31-2)36-26)33-19-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26H,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m1/s1
InChIKeyOMZRHFWULCYWGC-KQZFZZGISA-N
XLogP3.02
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate with MolForge

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Related Compounds

dimethyl (1S,4S,5R,8R,11S,12R,14S,15R)-7-[3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynoxy]-6-methyl-4-phenylmethoxy-12,14-bis(triethylsilyloxy)-3,9-dioxatetracyclo[6.6.1.01,5.011,15]pentadec-6-ene-4,11-dicarboxylate
CID 101438507
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
[(2S)-2-[(2S,3aS,4R,6S,7aS)-2-methoxy-3a-phenylmethoxy-6-phenylselanyl-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-4-yl]but-3-yn-2-yl] acetate
CID 177485352
[(2R,3S,4R,6S)-6-methoxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methanol
CID 56965248
(2S,3R,4S,5R,6R)-2-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-prop-2-ynyloxane
CID 11249104
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
[(3R,4S,5R)-4-hydroxy-5-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(methylsulfonyloxymethyl)oxolan-2-yl]methyl methanesulfonate
CID 11282814
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
CID 66345113
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
benzyl methanesulfonate;formaldehyde
CID 175233269
benzyl N-[(2S,3S)-2-[(1S)-1-hydroxyethyl]-5-methoxy-3-methyloxolan-3-yl]-N-[(4-methoxyphenyl)methyl]carbamate
CID 11640544

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate?
The IUPAC name of 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate (CID 23660696) is 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate is COc1ccc(CO[C@H]2C[C@@H](C#CCOS(C)(=O)=O)O[C@@H]3O[C@H](OC)C[C@@]32OCc2ccccc2)cc1.
What is the InChIKey of 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate?
The InChIKey is OMZRHFWULCYWGC-KQZFZZGISA-N. The full InChI is InChI=1S/C27H32O9S/c1-30-22-13-11-21(12-14-22)18-32-24-16-23(10-7-15-34-37(3,28)29)35-26-27(24,17-25(31-2)36-26)33-19-20-8-5-4-6-9-20/h4-6,8-9,11-14,23-26H,15-19H2,1-3H3/t23-,24+,25+,26-,27+/m1/s1.
What are the key properties of 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate?
3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate has a molecular weight of 532.61 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3aS,4S,6S,7aR)-2-methoxy-4-[(4-methoxyphenyl)methoxy]-3a-phenylmethoxy-2,3,4,5,6,7a-hexahydrofuro[2,3-b]pyran-6-yl]prop-2-ynyl methanesulfonate is sourced from PubChem (CID 23660696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).