(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol

C29H50O6S — CID 67951824

IUPAC(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol
SMILESCCCCOC1[C@H](OCCCC)C([C@@H](CO)OCCCC)O[C@H](Sc2ccccc2)[C@@H]1OCCCC
InChIInChI=1S/C29H50O6S/c1-5-9-18-31-24(22-30)25-26(32-19-10-6-2)27(33-20-11-7-3)28(34-21-12-8-4)29(35-25)36-23-16-14-13-15-17-23/h13-17,24-30H,5-12,18-22H2,1-4H3/t24-,25?,26-,27?,28-,29-/m1/s1
InChIKeyPOPSTWWUEWFLIL-GNIZAHDBSA-N
MW526.78 g/mol
LogP6.24
Rot. Bonds20

About (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol

(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol (PubChem CID 67951824) has the molecular formula C29H50O6S and a molecular weight of 526.78 g/mol. Its IUPAC name is (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol.

Molecular Properties

Compound Name(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol
PubChem CID67951824
Molecular FormulaC29H50O6S
Molecular Weight526.78 g/mol
Exact Mass526.33
IUPAC Name(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol
SMILESCCCCOC1[C@H](OCCCC)C([C@@H](CO)OCCCC)O[C@H](Sc2ccccc2)[C@@H]1OCCCC
InChIInChI=1S/C29H50O6S/c1-5-9-18-31-24(22-30)25-26(32-19-10-6-2)27(33-20-11-7-3)28(34-21-12-8-4)29(35-25)36-23-16-14-13-15-17-23/h13-17,24-30H,5-12,18-22H2,1-4H3/t24-,25?,26-,27?,28-,29-/m1/s1
InChIKeyPOPSTWWUEWFLIL-GNIZAHDBSA-N
XLogP6.24
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.78
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol?
The IUPAC name of (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol (CID 67951824) is (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol.
What is the SMILES notation for (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol?
The canonical SMILES for (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol is CCCCOC1[C@H](OCCCC)C([C@@H](CO)OCCCC)O[C@H](Sc2ccccc2)[C@@H]1OCCCC.
What is the InChIKey of (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol?
The InChIKey is POPSTWWUEWFLIL-GNIZAHDBSA-N. The full InChI is InChI=1S/C29H50O6S/c1-5-9-18-31-24(22-30)25-26(32-19-10-6-2)27(33-20-11-7-3)28(34-21-12-8-4)29(35-25)36-23-16-14-13-15-17-23/h13-17,24-30H,5-12,18-22H2,1-4H3/t24-,25?,26-,27?,28-,29-/m1/s1.
What are the key properties of (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol?
(2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol has a molecular weight of 526.78 g/mol, XLogP of 6.24, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-butoxy-2-[(3S,5R,6R)-3,4,5-tributoxy-6-phenylsulfanyloxan-2-yl]ethanol is sourced from PubChem (CID 67951824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).