(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

C31H39O7PS2 — CID 89353294

IUPAC(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCOP(=S)(OCC)SC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C31H39O7PS2/c1-3-36-39(40,37-4-2)41-31-28(32)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)27(38-31)23-33-20-24-14-8-5-9-15-24/h5-19,27-32H,3-4,20-23H2,1-2H3/t27?,28-,29+,30?,31?/m0/s1
InChIKeyWKUDJSMAEGEEIM-ZXNBJGMGSA-N
MW618.75 g/mol
LogP6.49
Rot. Bonds16

About (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol

(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (PubChem CID 89353294) has the molecular formula C31H39O7PS2 and a molecular weight of 618.75 g/mol. Its IUPAC name is (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.

Molecular Properties

Compound Name(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
PubChem CID89353294
Molecular FormulaC31H39O7PS2
Molecular Weight618.75 g/mol
Exact Mass618.19
IUPAC Name(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
SMILESCCOP(=S)(OCC)SC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C31H39O7PS2/c1-3-36-39(40,37-4-2)41-31-28(32)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)27(38-31)23-33-20-24-14-8-5-9-15-24/h5-19,27-32H,3-4,20-23H2,1-2H3/t27?,28-,29+,30?,31?/m0/s1
InChIKeyWKUDJSMAEGEEIM-ZXNBJGMGSA-N
XLogP6.49
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
(2S,3S,4R,5R,6R)-2-ethylsulfanyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 11051275
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2R,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-pyrimidin-2-ylsulfanyloxan-3-ol
CID 101177341
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-2-ethylsulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 11145046
[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylphosphonic acid
CID 90358087
(2S,3S,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11115680
(2S,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11050171
(2S,3R,4R,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 67062933
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The IUPAC name of (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol (CID 89353294) is (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol.
What is the SMILES notation for (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The canonical SMILES for (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is CCOP(=S)(OCC)SC1OC(COCc2ccccc2)[C@@H](OCc2ccccc2)C(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
The InChIKey is WKUDJSMAEGEEIM-ZXNBJGMGSA-N. The full InChI is InChI=1S/C31H39O7PS2/c1-3-36-39(40,37-4-2)41-31-28(32)30(35-22-26-18-12-7-13-19-26)29(34-21-25-16-10-6-11-17-25)27(38-31)23-33-20-24-14-8-5-9-15-24/h5-19,27-32H,3-4,20-23H2,1-2H3/t27?,28-,29+,30?,31?/m0/s1.
What are the key properties of (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol?
(3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol has a molecular weight of 618.75 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-2-diethoxyphosphinothioylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol is sourced from PubChem (CID 89353294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).