[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane

C37H77O25P3S3 — CID 162124338

IUPAC[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane
SMILESCOCCOCCOCCOCCOCCOCCOCCOC1C(OP=S(O)O)[C@H](OP=S(O)O)[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S(O)O
InChIInChI=1S/C37H77O25P3S3/c1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3/h32-43H,4-31H2,1-3H3/t32-,33?,34-,35?,36+,37?/m1/s1
InChIKeySBKAGICBBGOFIQ-NHILIBHQSA-N
MW1111.12 g/mol
LogP3.08
Rot. Bonds50

About [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane

[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane (PubChem CID 162124338) has the molecular formula C37H77O25P3S3 and a molecular weight of 1111.12 g/mol. Its IUPAC name is [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane.

Molecular Properties

Compound Name[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane
PubChem CID162124338
Molecular FormulaC37H77O25P3S3
Molecular Weight1111.12 g/mol
Exact Mass1110.31
IUPAC Name[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane
SMILESCOCCOCCOCCOCCOCCOCCOCCOC1C(OP=S(O)O)[C@H](OP=S(O)O)[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S(O)O
InChIInChI=1S/C37H77O25P3S3/c1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3/h32-43H,4-31H2,1-3H3/t32-,33?,34-,35?,36+,37?/m1/s1
InChIKeySBKAGICBBGOFIQ-NHILIBHQSA-N
XLogP3.08
TPSA296.75 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds50
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.12
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane with MolForge

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Related Compounds

CID 162124337
CID 162124337
ethane;ethanol;[(1R,2S,3S,4R,5S,6R)-2-methyl-3-[2-[2-[(1R,2S,3S,4S,5S,6S)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate;[(1S,2S,3S,4R,5S,6S)-2-methyl-4-[2-[2-[(3R,5S,6R)-2,3,4,5,6-pentaphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-3,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163709944
2-[2-(2-methoxyethoxy)ethoxy]-3,5-dimethylcyclohexan-1-ol
CID 104564712
[(1R,2S,3S,4S,5S,6S)-2,5-dimethyl-3-[2-[2-[(1S,2S,3R,4R,5S,6R)-2-methyl-3,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,6-diphosphonatooxycyclohexyl] phosphate;[(1S,2R,3S,4S,5R,6R)-2-methyl-3-[2-[2-[(1R,2R,3R,4S,5R,6R)-3-methyl-2,4,5,6-tetraphosphonatooxycyclohexyl]oxyethoxy]ethoxy]-4,5,6-triphosphonatooxycyclohexyl] phosphate
CID 163475202
ethanol;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87301416
(7S)-6-[2-[2-[[(7R)-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxy]ethoxy]ethoxy]-8,9-bis[2-(2-methoxyethoxy)ethoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decane
CID 168771003
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 87439194
1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 8189
1,2-dimethoxyethane;1-methoxy-2-(2-methoxyethoxy)ethane;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane;1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane
CID 159847962
benzene;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
CID 19879698
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]oxirane
CID 140866657
1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane;neodymium
CID 161321430

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane?
The IUPAC name of [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane (CID 162124338) is [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane.
What is the SMILES notation for [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane?
The canonical SMILES for [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane is COCCOCCOCCOCCOCCOCCOCCOC1C(OP=S(O)O)[C@H](OP=S(O)O)[C@H](C)C(OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]1OP=S(O)O.
What is the InChIKey of [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane?
The InChIKey is SBKAGICBBGOFIQ-NHILIBHQSA-N. The full InChI is InChI=1S/C37H77O25P3S3/c1-32-33(58-30-28-56-26-24-54-22-20-52-18-16-50-14-12-48-10-8-46-6-4-44-2)36(61-64-67(40)41)35(37(62-65-68(42)43)34(32)60-63-66(38)39)59-31-29-57-27-25-55-23-21-53-19-17-51-15-13-49-11-9-47-7-5-45-3/h32-43H,4-31H2,1-3H3/t32-,33?,34-,35?,36+,37?/m1/s1.
What are the key properties of [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane?
[(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane has a molecular weight of 1111.12 g/mol, XLogP of 3.08, 50 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-3,4-bis[(dihydroxy-λ4-sulfanylidene)phosphanyloxy]-2,6-bis[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-methylcyclohexyl]oxy-(dihydroxy-λ4-sulfanylidene)phosphane is sourced from PubChem (CID 162124338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).