(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol

C10H16O3 — CID 10631348

IUPAC(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol
SMILESCC1(C)OC[C@H]2[C@H](O)C=CC[C@@H]2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYXIHHSYSBOFSGU-YIZRAAEISA-N
MW184.24 g/mol
LogP1.07
Rot. Bonds

About (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol

(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol (PubChem CID 10631348) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol.

Molecular Properties

Compound Name(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol
PubChem CID10631348
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol
SMILESCC1(C)OC[C@H]2[C@H](O)C=CC[C@@H]2O1
InChIInChI=1S/C10H16O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8+,9-/m0/s1
InChIKeyYXIHHSYSBOFSGU-YIZRAAEISA-N
XLogP1.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol?
The IUPAC name of (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol (CID 10631348) is (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol.
What is the SMILES notation for (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol?
The canonical SMILES for (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol is CC1(C)OC[C@H]2[C@H](O)C=CC[C@@H]2O1.
What is the InChIKey of (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol?
The InChIKey is YXIHHSYSBOFSGU-YIZRAAEISA-N. The full InChI is InChI=1S/C10H16O3/c1-10(2)12-6-7-8(11)4-3-5-9(7)13-10/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8+,9-/m0/s1.
What are the key properties of (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol?
(4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol has a molecular weight of 184.24 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-2,2-dimethyl-4a,5,8,8a-tetrahydro-4H-1,3-benzodioxin-5-ol is sourced from PubChem (CID 10631348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).