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

C28H34O5 — CID 11730074

IUPAC(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
SMILESCC1(C)O[C@H]2Cc3cccc(CCc4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1
InChIInChI=1S/C28H34O5/c1-27(2)30-23-12-18-7-5-6-16(19(18)13-24(23)31-27)8-9-17-10-11-22(29)21-15-26-25(14-20(17)21)32-28(3,4)33-26/h5-7,10-11,23-26,29H,8-9,12-15H2,1-4H3/t23-,24+,25+,26-/m0/s1
InChIKeyQYXYIEYOTCYDDW-QUMGSSFMSA-N
MW450.58 g/mol
LogP4.41
Rot. Bonds3

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

(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol (PubChem CID 11730074) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol.

Molecular Properties

Compound Name(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
PubChem CID11730074
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol
SMILESCC1(C)O[C@H]2Cc3cccc(CCc4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1
InChIInChI=1S/C28H34O5/c1-27(2)30-23-12-18-7-5-6-16(19(18)13-24(23)31-27)8-9-17-10-11-22(29)21-15-26-25(14-20(17)21)32-28(3,4)33-26/h5-7,10-11,23-26,29H,8-9,12-15H2,1-4H3/t23-,24+,25+,26-/m0/s1
InChIKeyQYXYIEYOTCYDDW-QUMGSSFMSA-N
XLogP4.41
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The IUPAC name of (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol (CID 11730074) is (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol.
What is the SMILES notation for (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The canonical SMILES for (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol is CC1(C)O[C@H]2Cc3cccc(CCc4ccc(O)c5c4C[C@H]4OC(C)(C)O[C@H]4C5)c3C[C@H]2O1.
What is the InChIKey of (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
The InChIKey is QYXYIEYOTCYDDW-QUMGSSFMSA-N. The full InChI is InChI=1S/C28H34O5/c1-27(2)30-23-12-18-7-5-6-16(19(18)13-24(23)31-27)8-9-17-10-11-22(29)21-15-26-25(14-20(17)21)32-28(3,4)33-26/h5-7,10-11,23-26,29H,8-9,12-15H2,1-4H3/t23-,24+,25+,26-/m0/s1.
What are the key properties of (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol?
(3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol has a molecular weight of 450.58 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-8-[2-[(3aR,9aS)-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-yl]ethyl]-2,2-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzodioxol-5-ol is sourced from PubChem (CID 11730074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).