(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane

C23H31O4PS — CID 118442005

IUPAC(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane
SMILESC[C@@H]1C(COP(C)(C)=O)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H31O4PS/c1-17-18(2)22(25-15-19-11-7-5-8-12-19)23(29-20-13-9-6-10-14-20)27-21(17)16-26-28(3,4)24/h5-14,17-18,21-23H,15-16H2,1-4H3/t17-,18-,21?,22?,23+/m0/s1
InChIKeyFTROQCZJZHPQMQ-GXOPUDRZSA-N
MW434.54 g/mol
LogP5.92
Rot. Bonds8

About (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane

(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane (PubChem CID 118442005) has the molecular formula C23H31O4PS and a molecular weight of 434.54 g/mol. Its IUPAC name is (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane.

Molecular Properties

Compound Name(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane
PubChem CID118442005
Molecular FormulaC23H31O4PS
Molecular Weight434.54 g/mol
Exact Mass434.17
IUPAC Name(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane
SMILESC[C@@H]1C(COP(C)(C)=O)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C
InChIInChI=1S/C23H31O4PS/c1-17-18(2)22(25-15-19-11-7-5-8-12-19)23(29-20-13-9-6-10-14-20)27-21(17)16-26-28(3,4)24/h5-14,17-18,21-23H,15-16H2,1-4H3/t17-,18-,21?,22?,23+/m0/s1
InChIKeyFTROQCZJZHPQMQ-GXOPUDRZSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 91311406
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 73113637
(2S,3S,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 101410206
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-phenylsulfanyloxolane
CID 10994846
methyl 2-[(3R,4R,6S)-3-methyl-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]acetate
CID 90874462
(2S,3S,4aR,5R,7R,8S,8aS)-2,3-dimethyl-8-phenylmethoxy-5-(phenylmethoxymethyl)-7-phenylsulfanyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]dioxine
CID 10720373
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
(2R,4R,5R)-3-methyl-2-[[(3S,4S,6S)-4-[[(2S,3R,5S)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methoxy]-3,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 146031449
(2S,4R,5R)-2,3,4,5-tetramethyl-6-(phenylmethoxymethyl)oxane;(3S,4S,6S)-3,4,5-trimethyl-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 158500659
(3S,6S)-3-fluoro-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxane
CID 163831014
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane?
The IUPAC name of (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane (CID 118442005) is (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane.
What is the SMILES notation for (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane?
The canonical SMILES for (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane is C[C@@H]1C(COP(C)(C)=O)O[C@H](Sc2ccccc2)C(OCc2ccccc2)[C@H]1C.
What is the InChIKey of (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane?
The InChIKey is FTROQCZJZHPQMQ-GXOPUDRZSA-N. The full InChI is InChI=1S/C23H31O4PS/c1-17-18(2)22(25-15-19-11-7-5-8-12-19)23(29-20-13-9-6-10-14-20)27-21(17)16-26-28(3,4)24/h5-14,17-18,21-23H,15-16H2,1-4H3/t17-,18-,21?,22?,23+/m0/s1.
What are the key properties of (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane?
(3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane has a molecular weight of 434.54 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-2-(dimethylphosphoryloxymethyl)-3,4-dimethyl-5-phenylmethoxy-6-phenylsulfanyloxane is sourced from PubChem (CID 118442005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).