(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol

C23H38O5S — CID 102242685

IUPAC(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC)[C@@H](OCCCCC)[C@@H]1O
InChIInChI=1S/C23H38O5S/c1-4-6-11-15-26-17-19-20(24)21(27-16-12-7-5-2)22(25-3)23(28-19)29-18-13-9-8-10-14-18/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyMHHZFCBJAGCEHT-ZQGJOIPISA-N
MW426.62 g/mol
LogP4.66
Rot. Bonds14

About (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol

(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol (PubChem CID 102242685) has the molecular formula C23H38O5S and a molecular weight of 426.62 g/mol. Its IUPAC name is (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol
PubChem CID102242685
Molecular FormulaC23H38O5S
Molecular Weight426.62 g/mol
Exact Mass426.24
IUPAC Name(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol
SMILESCCCCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC)[C@@H](OCCCCC)[C@@H]1O
InChIInChI=1S/C23H38O5S/c1-4-6-11-15-26-17-19-20(24)21(27-16-12-7-5-2)22(25-3)23(28-19)29-18-13-9-8-10-14-18/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyMHHZFCBJAGCEHT-ZQGJOIPISA-N
XLogP4.66
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol with MolForge

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Related Compounds

(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
(2S,3R,4R,5R,6S)-5-butoxy-2-methyl-6-phenylsulfanyloxane-3,4-diol
CID 70962762
[(3R,6S)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]methanol
CID 70920985
[(3S,4S,6R)-4-azido-5-butoxy-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 118883365
(2R,3S,4R)-6-pentoxy-2-(pentoxymethyl)oxane-3,4-diol
CID 121434694
[(2R,3R,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-yl] acetate
CID 15864154
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
CID 10721223
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol (CID 102242685) is (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol is CCCCCOC[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC)[C@@H](OCCCCC)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol?
The InChIKey is MHHZFCBJAGCEHT-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H38O5S/c1-4-6-11-15-26-17-19-20(24)21(27-16-12-7-5-2)22(25-3)23(28-19)29-18-13-9-8-10-14-18/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol?
(2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol has a molecular weight of 426.62 g/mol, XLogP of 4.66, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6S)-5-methoxy-4-pentoxy-2-(pentoxymethyl)-6-phenylsulfanyloxan-3-ol is sourced from PubChem (CID 102242685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).