[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

C10H16O3 — CID 10726152

IUPAC[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2C=C(CO)CC[C@H]2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5,8-9,11H,3-4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyIVIJITHHTAUUFS-BDAKNGLRSA-N
MW184.23 g/mol
LogP1.22
Rot. Bonds1

About [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol

[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (PubChem CID 10726152) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
PubChem CID10726152
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
SMILESCC1(C)O[C@H]2C=C(CO)CC[C@H]2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5,8-9,11H,3-4,6H2,1-2H3/t8-,9+/m1/s1
InChIKeyIVIJITHHTAUUFS-BDAKNGLRSA-N
XLogP1.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol with MolForge

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Related Compounds

[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
(3-ethylcyclopenten-1-yl)methanol
CID 22134204
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
6-(hydroxymethyl)-1-methyl-2,3,3a,4,5,7a-hexahydroinden-1-ol
CID 85287730
[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol
CID 101394433
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
CID 11622585
(3R,7R)-5,5-dimethyl-4,6-dioxa-10-thia-1-thioniatricyclo[7.4.0.03,7]tridec-8-ene
CID 101491020
(1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 25195166
2-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-5-yl]ethanol
CID 121233009
(3aS,4R,7aR)-6-(hydroxymethyl)spiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-ol
CID 11207194

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol (CID 10726152) is [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is CC1(C)O[C@H]2C=C(CO)CC[C@H]2O1.
What is the InChIKey of [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
The InChIKey is IVIJITHHTAUUFS-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5,8-9,11H,3-4,6H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol?
[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol has a molecular weight of 184.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 10726152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).