methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate

C16H30O7Sn — CID 16686163

IUPACmethyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate
SMILESCCCC[Sn]1(CCCC)O[C@H]2[C@H](OC)O[C@H](C(=O)OC)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O7.2C4H9.Sn/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6;2*1-3-4-2;/h3-6,8,10H,1-2H3;2*1,3-4H2,2H3;/q-2;;;+2/t3-,4-,5+,6-,8+;;;/m0.../s1
InChIKeySYUFNRYDJAXAHI-YTFRUMEKSA-N
MW453.12 g/mol
LogP1.72
Rot. Bonds8

About methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate

methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate (PubChem CID 16686163) has the molecular formula C16H30O7Sn and a molecular weight of 453.12 g/mol. Its IUPAC name is methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate
PubChem CID16686163
Molecular FormulaC16H30O7Sn
Molecular Weight453.12 g/mol
Exact Mass454.10
IUPAC Namemethyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate
SMILESCCCC[Sn]1(CCCC)O[C@H]2[C@H](OC)O[C@H](C(=O)OC)[C@@H](O)[C@@H]2O1
InChIInChI=1S/C8H12O7.2C4H9.Sn/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6;2*1-3-4-2;/h3-6,8,10H,1-2H3;2*1,3-4H2,2H3;/q-2;;;+2/t3-,4-,5+,6-,8+;;;/m0.../s1
InChIKeySYUFNRYDJAXAHI-YTFRUMEKSA-N
XLogP1.72
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.12
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate with MolForge

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Related Compounds

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CID 554147
methyl (2S,3R,5S,6R)-3,5-dihydroxy-6-methoxy-4-oxooxane-2-carboxylate
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methyl 6-(4,5-dihydroxy-6-methoxy-2-methoxycarbonyloxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylate
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methyl (2R,3R)-3-octyloxirane-2-carboxylate
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dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
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methyl (2R,3R,4R,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
CID 124708413
methyl (2R,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 71624021
methyl (2S,3S,4S,5R,6R)-5,6-diacetyloxy-3-hydroxy-4-methoxyoxane-2-carboxylate
CID 102262455
methyl (2R,3S,6S)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-3,6-dihydroxy-4,5-dimethoxyoxane-2-carboxylate
CID 157117652
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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate (CID 16686163) is methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate is CCCC[Sn]1(CCCC)O[C@H]2[C@H](OC)O[C@H](C(=O)OC)[C@@H](O)[C@@H]2O1.
What is the InChIKey of methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate?
The InChIKey is SYUFNRYDJAXAHI-YTFRUMEKSA-N. The full InChI is InChI=1S/C8H12O7.2C4H9.Sn/c1-13-7(12)6-4(10)3(9)5(11)8(14-2)15-6;2*1-3-4-2;/h3-6,8,10H,1-2H3;2*1,3-4H2,2H3;/q-2;;;+2/t3-,4-,5+,6-,8+;;;/m0.../s1.
What are the key properties of methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate?
methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate has a molecular weight of 453.12 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,6S,7R,7aS)-2,2-dibutyl-7-hydroxy-4-methoxy-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxastannolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 16686163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).