(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol

C27H32O7 — CID 154792964

IUPAC(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol
SMILESCO[C@H]1c2ccccc2[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[C@H]1c2ccccc2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C27H32O7/c1-26(2)31-21-16-12-8-6-10-14(16)19(18(28)23(21)33-26)30-24-20(29-5)15-11-7-9-13-17(15)22-25(24)34-27(3,4)32-22/h6-13,18-25,28H,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyLCNGXXWYYNVDST-BIUYMKBRSA-N
MW468.55 g/mol
LogP4.27
Rot. Bonds3

About (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol

(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol (PubChem CID 154792964) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol
PubChem CID154792964
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol
SMILESCO[C@H]1c2ccccc2[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[C@H]1c2ccccc2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C27H32O7/c1-26(2)31-21-16-12-8-6-10-14(16)19(18(28)23(21)33-26)30-24-20(29-5)15-11-7-9-13-17(15)22-25(24)34-27(3,4)32-22/h6-13,18-25,28H,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25-/m1/s1
InChIKeyLCNGXXWYYNVDST-BIUYMKBRSA-N
XLogP4.27
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol with MolForge

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Related Compounds

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methyl (2R,4R,5R,9R)-7,7-dimethyl-3,6,8-trioxatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),11,13-triene-12-carboxylate
CID 101360645
(3aS,4S,5S,7aS)-7-bromo-5-chloro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 134853657
methyl (3aR,6R,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 10824175
(3aS,4S,7R,7aS)-6-(benzenesulfonyl)-5-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
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[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol?
The IUPAC name of (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol (CID 154792964) is (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol.
What is the SMILES notation for (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol?
The canonical SMILES for (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol is CO[C@H]1c2ccccc2[C@H]2OC(C)(C)O[C@H]2[C@@H]1O[C@H]1c2ccccc2[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol?
The InChIKey is LCNGXXWYYNVDST-BIUYMKBRSA-N. The full InChI is InChI=1S/C27H32O7/c1-26(2)31-21-16-12-8-6-10-14(16)19(18(28)23(21)33-26)30-24-20(29-5)15-11-7-9-13-17(15)22-25(24)34-27(3,4)32-22/h6-13,18-25,28H,1-5H3/t18-,19+,20+,21+,22-,23-,24-,25-/m1/s1.
What are the key properties of (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol?
(3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol has a molecular weight of 468.55 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,9bS)-5-[[(3aR,4R,5S,9bR)-5-methoxy-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-yl]oxy]-2,2-dimethyl-3a,4,5,9b-tetrahydrobenzo[e][1,3]benzodioxol-4-ol is sourced from PubChem (CID 154792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).