(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol

C26H48O3Sn — CID 11092631

IUPAC(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C\C1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-7-14(15)9(2)11-10(8-12(14,3)4)16-13(5,6)17-11;3*1-3-4-2;/h1,7,10,15H,8H2,2-6H3;3*1,3-4H2,2H3;/t10-,14?;;;;/m0..../s1
InChIKeyNUROJVLYCNZVBX-KACAGUQQSA-N
MW527.38 g/mol
LogP7.52
Rot. Bonds11

About (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol

(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol (PubChem CID 11092631) has the molecular formula C26H48O3Sn and a molecular weight of 527.38 g/mol. Its IUPAC name is (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol
PubChem CID11092631
Molecular FormulaC26H48O3Sn
Molecular Weight527.38 g/mol
Exact Mass528.26
IUPAC Name(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESCCCC[Sn](/C=C\C1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-7-14(15)9(2)11-10(8-12(14,3)4)16-13(5,6)17-11;3*1-3-4-2;/h1,7,10,15H,8H2,2-6H3;3*1,3-4H2,2H3;/t10-,14?;;;;/m0..../s1
InChIKeyNUROJVLYCNZVBX-KACAGUQQSA-N
XLogP7.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 57.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol?
The IUPAC name of (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol (CID 11092631) is (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol?
The canonical SMILES for (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol is CCCC[Sn](/C=C\C1(O)C(C)=C2OC(C)(C)O[C@H]2CC1(C)C)(CCCC)CCCC.
What is the InChIKey of (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol?
The InChIKey is NUROJVLYCNZVBX-KACAGUQQSA-N. The full InChI is InChI=1S/C14H21O3.3C4H9.Sn/c1-7-14(15)9(2)11-10(8-12(14,3)4)16-13(5,6)17-11;3*1-3-4-2;/h1,7,10,15H,8H2,2-6H3;3*1,3-4H2,2H3;/t10-,14?;;;;/m0..../s1.
What are the key properties of (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol?
(7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol has a molecular weight of 527.38 g/mol, XLogP of 7.52, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2,2,4,6,6-pentamethyl-5-[(Z)-2-tributylstannylethenyl]-7,7a-dihydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 11092631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).