(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

C9H14O4 — CID 14185483

IUPAC(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyBJOPOVQRPOSWLW-XAMCCFCMSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds

About (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (PubChem CID 14185483) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
PubChem CID14185483
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O
InChIInChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3/t5-,6-,7-,8-/m0/s1
InChIKeyBJOPOVQRPOSWLW-XAMCCFCMSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol with MolForge

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Related Compounds

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CID 89411642
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CID 163285082
4,4-dimethyl-3,5-dioxatricyclo[5.3.1.02,6]undec-9-en-8-ol
CID 72760608
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233
[(3aR,4S,7R,7aS)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] butanoate
CID 10967094
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
(3aR,4S,5R,6R,7R,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5,6,7-tetrol
CID 10398539
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
(3aR,4S,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 11368010
2,2-dimethyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 14332317
(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
CID 10358761
(1R,2S,3R,7S,8R,9R,10S)-5,5-dimethyl-4,6,11,12-tetraoxatetracyclo[8.2.2.02,9.03,7]tetradec-13-en-8-ol
CID 101380507

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The IUPAC name of (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (CID 14185483) is (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.
What is the SMILES notation for (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The canonical SMILES for (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)C=C[C@@H]2O.
What is the InChIKey of (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The InChIKey is BJOPOVQRPOSWLW-XAMCCFCMSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-7-5(10)3-4-6(11)8(7)13-9/h3-8,10-11H,1-2H3/t5-,6-,7-,8-/m0/s1.
What are the key properties of (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 14185483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).