(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane

C19H24O8S — CID 23727251

IUPAC(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane
SMILESCO[C@H]1O[C@H](CO[C@@H]2[C@@H](OC)O[C@@H]3C[C@]23S(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@H]12
InChIInChI=1S/C19H24O8S/c1-10-4-6-11(7-5-10)28(20,21)19-8-13(19)26-18(23-3)16(19)24-9-12-14-15(27-14)17(22-2)25-12/h4-7,12-18H,8-9H2,1-3H3/t12-,13-,14+,15+,16-,17+,18+,19-/m1/s1
InChIKeyLDYSDMXZDOSEJZ-RVQKZODYSA-N
MW412.46 g/mol
LogP0.81
Rot. Bonds7

About (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane

(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane (PubChem CID 23727251) has the molecular formula C19H24O8S and a molecular weight of 412.46 g/mol. Its IUPAC name is (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane
PubChem CID23727251
Molecular FormulaC19H24O8S
Molecular Weight412.46 g/mol
Exact Mass412.12
IUPAC Name(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane
SMILESCO[C@H]1O[C@H](CO[C@@H]2[C@@H](OC)O[C@@H]3C[C@]23S(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@H]12
InChIInChI=1S/C19H24O8S/c1-10-4-6-11(7-5-10)28(20,21)19-8-13(19)26-18(23-3)16(19)24-9-12-14-15(27-14)17(22-2)25-12/h4-7,12-18H,8-9H2,1-3H3/t12-,13-,14+,15+,16-,17+,18+,19-/m1/s1
InChIKeyLDYSDMXZDOSEJZ-RVQKZODYSA-N
XLogP0.81
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane with MolForge

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Related Compounds

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CID 257258
(4,4,11,11-Tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl 4-methylbenzenesulfonate
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p-tolyl 2,3-anhydro-5,6-O-isopropylidene-1-thio-beta-D-talofuranoside
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Tosyl lactose
CID 129720640
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CID 131709255
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonylmethoxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 134882409
(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane (CID 23727251) is (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane is CO[C@H]1O[C@H](CO[C@@H]2[C@@H](OC)O[C@@H]3C[C@]23S(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane?
The InChIKey is LDYSDMXZDOSEJZ-RVQKZODYSA-N. The full InChI is InChI=1S/C19H24O8S/c1-10-4-6-11(7-5-10)28(20,21)19-8-13(19)26-18(23-3)16(19)24-9-12-14-15(27-14)17(22-2)25-12/h4-7,12-18H,8-9H2,1-3H3/t12-,13-,14+,15+,16-,17+,18+,19-/m1/s1.
What are the key properties of (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane?
(1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane has a molecular weight of 412.46 g/mol, XLogP of 0.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5S)-2-methoxy-4-[[(1R,3S,4R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexane is sourced from PubChem (CID 23727251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).