(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)

C37H68O10Sn — CID 50917471

IUPAC(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H]([O-])[C@H]2[O-])[C@H]2OC(C)(C)O[C@@H]12.CCCC[Sn+2]CCCC
InChIInChI=1S/C29H50O10.2C4H9.Sn/c1-7-8-9-10-11-12-13-14-15-16-17-33-28-26-25(38-29(5,6)39-26)24(19(3)35-28)37-27-22(32)21(31)23(18(2)34-27)36-20(4)30;2*1-3-4-2;/h18-19,21-28H,7-17H2,1-6H3;2*1,3-4H2,2H3;/q-2;;;+2/t18-,19-,21-,22+,23-,24-,25+,26+,27-,28+;;;/m0.../s1
InChIKeyXAFIOIREEHMCJL-HTIZJCQYSA-N
MW791.65 g/mol
LogP5.84
Rot. Bonds21

About (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)

(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) (PubChem CID 50917471) has the molecular formula C37H68O10Sn and a molecular weight of 791.65 g/mol. Its IUPAC name is (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+).

Molecular Properties

Compound Name(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)
PubChem CID50917471
Molecular FormulaC37H68O10Sn
Molecular Weight791.65 g/mol
Exact Mass792.38
IUPAC Name(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)
SMILESCCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H]([O-])[C@H]2[O-])[C@H]2OC(C)(C)O[C@@H]12.CCCC[Sn+2]CCCC
InChIInChI=1S/C29H50O10.2C4H9.Sn/c1-7-8-9-10-11-12-13-14-15-16-17-33-28-26-25(38-29(5,6)39-26)24(19(3)35-28)37-27-22(32)21(31)23(18(2)34-27)36-20(4)30;2*1-3-4-2;/h18-19,21-28H,7-17H2,1-6H3;2*1,3-4H2,2H3;/q-2;;;+2/t18-,19-,21-,22+,23-,24-,25+,26+,27-,28+;;;/m0.../s1
InChIKeyXAFIOIREEHMCJL-HTIZJCQYSA-N
XLogP5.84
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.65
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) with MolForge

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Related Compounds

(3aR,4S,6S,7S,7aR)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-octoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 101390181
(3aR,4R,6S,7S,7aR)-4-hexadecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 122398507
[(2S,3S,4R,5S,6R)-6-[[(3aR,4R,6R,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] acetate
CID 162922079
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
[(2R,3R,4R,5R,6R)-4-[(2R,3S,4R,5S,6S)-3,5-diacetyloxy-4-[(2R,3S,4S,5S,6S)-4,5-diacetyloxy-3-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-2-methyl-6-octoxyoxan-3-yl] hexanoate
CID 163011781
[(2S,3S,4S,6R)-3-acetyloxy-6-dodecoxy-2-methyloxan-4-yl] acetate
CID 102214811
[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 163076646
[(7R)-5,6,7-triacetyloxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl] acetate
CID 45050308
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
[(3S,5S,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2,6-dimethyloxan-3-yl] acetate
CID 70834871
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
methyl (11S)-11-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]hexadecanoate
CID 11801979

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)?
The IUPAC name of (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) (CID 50917471) is (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+).
What is the SMILES notation for (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)?
The canonical SMILES for (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) is CCCCCCCCCCCCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H]([O-])[C@H]2[O-])[C@H]2OC(C)(C)O[C@@H]12.CCCC[Sn+2]CCCC.
What is the InChIKey of (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)?
The InChIKey is XAFIOIREEHMCJL-HTIZJCQYSA-N. The full InChI is InChI=1S/C29H50O10.2C4H9.Sn/c1-7-8-9-10-11-12-13-14-15-16-17-33-28-26-25(38-29(5,6)39-26)24(19(3)35-28)37-27-22(32)21(31)23(18(2)34-27)36-20(4)30;2*1-3-4-2;/h18-19,21-28H,7-17H2,1-6H3;2*1,3-4H2,2H3;/q-2;;;+2/t18-,19-,21-,22+,23-,24-,25+,26+,27-,28+;;;/m0.../s1.
What are the key properties of (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+)?
(2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) has a molecular weight of 791.65 g/mol, XLogP of 5.84, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6S)-2-[[(3aR,4R,6S,7S,7aR)-4-dodecoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-5-acetyloxy-6-methyloxane-3,4-diolate;dibutyltin(2+) is sourced from PubChem (CID 50917471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).