(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

C9H14O3 — CID 10630978

IUPAC(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](CC=C[C@@H]2O)O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyUJHCCDZQVAXYRA-BIIVOSGPSA-N
MW170.21 g/mol
LogP0.83
Rot. Bonds

About (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 10630978) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID10630978
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCC1(C)O[C@H]2[C@H](CC=C[C@@H]2O)O1
InChIInChI=1S/C9H14O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8+/m0/s1
InChIKeyUJHCCDZQVAXYRA-BIIVOSGPSA-N
XLogP0.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol with MolForge

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Related Compounds

(3aS,4R,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10953760
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3aS,4R,5R,7aR)-2,2-Dimethyl-3a,4,5,7a-tetrahydro-2H-1,3-benzodioxole-4,5-diol
CID 10679109
(3aS,4R,5S,7aS)-7-iodo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11301404
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 10997742
(Z)-4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-ol
CID 5469853
(3aS,4S,5S,7aR)-5-fluoro-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 21626178
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348
(E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 22959671
(8S)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11378630
(1S,2E,4E,6E)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,4,6,8-tetraen-1-ol
CID 11390722

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 10630978) is (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is CC1(C)O[C@H]2[C@H](CC=C[C@@H]2O)O1.
What is the InChIKey of (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is UJHCCDZQVAXYRA-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)11-7-5-3-4-6(10)8(7)12-9/h3-4,6-8,10H,5H2,1-2H3/t6-,7-,8+/m0/s1.
What are the key properties of (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 170.21 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 10630978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).