(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C63H102O9S2 — CID 134928138

IUPAC(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C63H102O9S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-46-73(64,65)54-59(55-74(66,67)47-39-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-70-62-48-60(69-50-57-42-34-30-35-43-57)63(71-51-58-44-36-31-37-45-58)61(72-62)53-68-49-56-40-32-29-33-41-56/h29-37,40-45,59-63H,3-28,38-39,46-55H2,1-2H3/t60-,61-,62-,63+/m1/s1
InChIKeyVXORGEIGQZSSHH-UGXYXNLASA-N
MW1067.63 g/mol
LogP15.91
Rot. Bonds47

About (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 134928138) has the molecular formula C63H102O9S2 and a molecular weight of 1067.63 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID134928138
Molecular FormulaC63H102O9S2
Molecular Weight1067.63 g/mol
Exact Mass1066.70
IUPAC Name(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)CS(=O)(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C63H102O9S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-46-73(64,65)54-59(55-74(66,67)47-39-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-70-62-48-60(69-50-57-42-34-30-35-43-57)63(71-51-58-44-36-31-37-45-58)61(72-62)53-68-49-56-40-32-29-33-41-56/h29-37,40-45,59-63H,3-28,38-39,46-55H2,1-2H3/t60-,61-,62-,63+/m1/s1
InChIKeyVXORGEIGQZSSHH-UGXYXNLASA-N
XLogP15.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.63
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
7,8-Bis-benzyloxy-6-benzyloxymethyl-3-methyl-6,7,8,8a-tetrahydro-4aH-4,5-dioxa-1-thia-naphthalene-2-carboxylic acid ethyl ester
CID 44312761
(2R,5R)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46871913
(2R,5S)-3-ethenylsulfonyl-5-methoxy-2-(trityloxymethyl)-2,5-dihydrofuran
CID 46890905
[4-(2,6-Diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-phenyl-1,3-dioxan-5-yl] methanesulfonate
CID 251716
Tf(-2)[Bn(-3)][Bn(-4)][Bn(-6)]a-Glc1Me
CID 134875695
[(3R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]methyl trifluoromethanesulfonate
CID 134944296
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
4-[Bis(propylsulfanyl)methyl]-2,6-diphenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 434968
methyl 4-c-methyl-3-O-methyl-2-O-methanesulfonyl-6-O-triphenylmethyl-alpha-d-galactopyranoside
CID 21677616
methyl 4-c-methyl-3-O-methyl-2-O-methanesulfonyl-6-O-triphenylmethyl-alpha-d-glucopyranoside
CID 21677619
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 134928138) is (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@H]1C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O1)CS(=O)(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is VXORGEIGQZSSHH-UGXYXNLASA-N. The full InChI is InChI=1S/C63H102O9S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-38-46-73(64,65)54-59(55-74(66,67)47-39-28-26-24-22-20-18-16-14-12-10-8-6-4-2)52-70-62-48-60(69-50-57-42-34-30-35-43-57)63(71-51-58-44-36-31-37-45-58)61(72-62)53-68-49-56-40-32-29-33-41-56/h29-37,40-45,59-63H,3-28,38-39,46-55H2,1-2H3/t60-,61-,62-,63+/m1/s1.
What are the key properties of (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 1067.63 g/mol, XLogP of 15.91, 47 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[3-hexadecylsulfonyl-2-(hexadecylsulfonylmethyl)propoxy]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 134928138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).