(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

C24H46O5Sn — CID 11082029

IUPAC(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](OCOC)C[C@@H]1O)(CCCC)CCCC
InChIInChI=1S/C12H19O5.3C4H9.Sn/c1-7-8(13)5-9(15-6-14-4)11-10(7)16-12(2,3)17-11;3*1-3-4-2;/h1,8-11,13H,5-6H2,2-4H3;3*1,3-4H2,2H3;/t8-,9-,10+,11-;;;;/m0..../s1
InChIKeyJRAPHJOPHXAVRV-ZPRHNKRYSA-N
MW533.34 g/mol
LogP5.57
Rot. Bonds13

About (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol

(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (PubChem CID 11082029) has the molecular formula C24H46O5Sn and a molecular weight of 533.34 g/mol. Its IUPAC name is (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
PubChem CID11082029
Molecular FormulaC24H46O5Sn
Molecular Weight533.34 g/mol
Exact Mass534.24
IUPAC Name(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](OCOC)C[C@@H]1O)(CCCC)CCCC
InChIInChI=1S/C12H19O5.3C4H9.Sn/c1-7-8(13)5-9(15-6-14-4)11-10(7)16-12(2,3)17-11;3*1-3-4-2;/h1,8-11,13H,5-6H2,2-4H3;3*1,3-4H2,2H3;/t8-,9-,10+,11-;;;;/m0..../s1
InChIKeyJRAPHJOPHXAVRV-ZPRHNKRYSA-N
XLogP5.57
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.34
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The IUPAC name of (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol (CID 11082029) is (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol.
What is the SMILES notation for (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The canonical SMILES for (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is CCCC[Sn](/C=C1/[C@H]2OC(C)(C)O[C@H]2[C@@H](OCOC)C[C@@H]1O)(CCCC)CCCC.
What is the InChIKey of (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
The InChIKey is JRAPHJOPHXAVRV-ZPRHNKRYSA-N. The full InChI is InChI=1S/C12H19O5.3C4H9.Sn/c1-7-8(13)5-9(15-6-14-4)11-10(7)16-12(2,3)17-11;3*1-3-4-2;/h1,8-11,13H,5-6H2,2-4H3;3*1,3-4H2,2H3;/t8-,9-,10+,11-;;;;/m0..../s1.
What are the key properties of (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol?
(3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol has a molecular weight of 533.34 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4E,5S,7S,7aS)-7-(methoxymethoxy)-2,2-dimethyl-4-(tributylstannylmethylidene)-5,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-ol is sourced from PubChem (CID 11082029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).