N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide

C25H35NO5S — CID 86711793

IUPACN-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)NS(=O)C(C)(C)C
InChIInChI=1S/C25H35NO5S/c1-24(2,3)32(27)26-25(4)22(30-17-20-14-10-7-11-15-20)21(31-23(25)28-5)18-29-16-19-12-8-6-9-13-19/h6-15,21-23,26H,16-18H2,1-5H3/t21-,22-,23+,25-,32?/m1/s1
InChIKeyYXTAUQKBTDPJPK-VGWZUVOFSA-N
MW461.62 g/mol
LogP3.97
Rot. Bonds10

About N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide

N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 86711793) has the molecular formula C25H35NO5S and a molecular weight of 461.62 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID86711793
Molecular FormulaC25H35NO5S
Molecular Weight461.62 g/mol
Exact Mass461.22
IUPAC NameN-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide
SMILESCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)NS(=O)C(C)(C)C
InChIInChI=1S/C25H35NO5S/c1-24(2,3)32(27)26-25(4)22(30-17-20-14-10-7-11-15-20)21(31-23(25)28-5)18-29-16-19-12-8-6-9-13-19/h6-15,21-23,26H,16-18H2,1-5H3/t21-,22-,23+,25-,32?/m1/s1
InChIKeyYXTAUQKBTDPJPK-VGWZUVOFSA-N
XLogP3.97
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylpropane-2-sulfinamide
CID 132821800
[(2S,3R,4R,5R)-2-methoxy-3-(methoxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 102327408
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
(3R,4R,5R)-3-(cyclohexa-1,3-dien-1-ylmethoxy)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 70964490
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
(2R,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carbaldehyde
CID 11091791
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide (CID 86711793) is N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@]1(C)NS(=O)C(C)(C)C.
What is the InChIKey of N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is YXTAUQKBTDPJPK-VGWZUVOFSA-N. The full InChI is InChI=1S/C25H35NO5S/c1-24(2,3)32(27)26-25(4)22(30-17-20-14-10-7-11-15-20)21(31-23(25)28-5)18-29-16-19-12-8-6-9-13-19/h6-15,21-23,26H,16-18H2,1-5H3/t21-,22-,23+,25-,32?/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 461.62 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 86711793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).