(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

C28H32O6 — CID 11048888

IUPAC(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
SMILESCC1(C)O[C@H]2Cc3c(O)ccc(/C=C/c4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1
InChIInChI=1S/C28H32O6/c1-27(2)31-23-11-17-15(7-9-21(29)19(17)13-25(23)33-27)5-6-16-8-10-22(30)20-14-26-24(12-18(16)20)32-28(3,4)34-26/h5-10,23-26,29-30H,11-14H2,1-4H3/b6-5+/t23-,24-,25+,26+/m1/s1
InChIKeyYPYDLGMSIIVJOR-GIIHZOLISA-N
MW464.56 g/mol
LogP4.51
Rot. Bonds2

About (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol

(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol (PubChem CID 11048888) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol.

Molecular Properties

Compound Name(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
PubChem CID11048888
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
SMILESCC1(C)O[C@H]2Cc3c(O)ccc(/C=C/c4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1
InChIInChI=1S/C28H32O6/c1-27(2)31-23-11-17-15(7-9-21(29)19(17)13-25(23)33-27)5-6-16-8-10-22(30)20-14-26-24(12-18(16)20)32-28(3,4)34-26/h5-10,23-26,29-30H,11-14H2,1-4H3/b6-5+/t23-,24-,25+,26+/m1/s1
InChIKeyYPYDLGMSIIVJOR-GIIHZOLISA-N
XLogP4.51
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The IUPAC name of (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol (CID 11048888) is (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol.
What is the SMILES notation for (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The canonical SMILES for (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol is CC1(C)O[C@H]2Cc3c(O)ccc(/C=C/c4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1.
What is the InChIKey of (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The InChIKey is YPYDLGMSIIVJOR-GIIHZOLISA-N. The full InChI is InChI=1S/C28H32O6/c1-27(2)31-23-11-17-15(7-9-21(29)19(17)13-25(23)33-27)5-6-16-8-10-22(30)20-14-26-24(12-18(16)20)32-28(3,4)34-26/h5-10,23-26,29-30H,11-14H2,1-4H3/b6-5+/t23-,24-,25+,26+/m1/s1.
What are the key properties of (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
(3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol has a molecular weight of 464.56 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-8-[(E)-2-[(3aS,9aR)-5-hydroxy-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-8-yl]ethenyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol is sourced from PubChem (CID 11048888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).