(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide

C41H49NO6S — CID 11845538

IUPAC(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3/b42-26+/t36-,37-,38+,39+,40-,49-/m1/s1
InChIKeyKSZZQSVXSBBXED-HCIRPILESA-N
MW683.91 g/mol
LogP8.04
Rot. Bonds17

About (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide (PubChem CID 11845538) has the molecular formula C41H49NO6S and a molecular weight of 683.91 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
PubChem CID11845538
Molecular FormulaC41H49NO6S
Molecular Weight683.91 g/mol
Exact Mass683.33
IUPAC Name(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3/b42-26+/t36-,37-,38+,39+,40-,49-/m1/s1
InChIKeyKSZZQSVXSBBXED-HCIRPILESA-N
XLogP8.04
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.91
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide (CID 11845538) is (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/CC[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The InChIKey is KSZZQSVXSBBXED-HCIRPILESA-N. The full InChI is InChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3/b42-26+/t36-,37-,38+,39+,40-,49-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide has a molecular weight of 683.91 g/mol, XLogP of 8.04, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[3-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide is sourced from PubChem (CID 11845538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).