(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate

C10H14O5 — CID 139050920

IUPAC(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
SMILESCC1(C)O[C@@H]2C=CC=C[C@]2(C(=O)O)O1.O
InChIInChI=1S/C10H12O4.H2O/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12;/h3-7H,1-2H3,(H,11,12);1H2/t7-,10+;/m1./s1
InChIKeyLEYBHYQWDOXGHP-QJVKKXMWSA-N
MW214.22 g/mol
LogP0.26
Rot. Bonds1

About (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate

(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate (PubChem CID 139050920) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate.

Molecular Properties

Compound Name(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
PubChem CID139050920
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate
SMILESCC1(C)O[C@@H]2C=CC=C[C@]2(C(=O)O)O1.O
InChIInChI=1S/C10H12O4.H2O/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12;/h3-7H,1-2H3,(H,11,12);1H2/t7-,10+;/m1./s1
InChIKeyLEYBHYQWDOXGHP-QJVKKXMWSA-N
XLogP0.26
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
(3As,7ar)-2,2-dimethyl-7ah-benzo[1,3]dioxole-3a-carboxylic acid methyl ester
CID 10584559
(3As,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-carboxylic acid
CID 10607916
(4R,5R)-2,2-dimethyl-5-[(1E,3R)-3-methylhexa-1,5-dienyl]-1,3-dioxolane-4-carboxylic acid
CID 102220969
1,5,6-Trimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 21477859
1,6-Dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 67625782
Ethyl 1-ethoxy-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 67768611
methyl (1S,6R)-6-hydroxy-1-propan-2-yloxycyclohexa-2,4-diene-1-carboxylate
CID 90208876
ethyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 117798863
1-Hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 129644444
Ethyl 6-ethoxy-1,4-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 139747089
Sodium 1-hydroxy-6-methoxycyclohexa-2,4-diene-1-carboxylate
CID 139752039

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate?
The IUPAC name of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate (CID 139050920) is (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate.
What is the SMILES notation for (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate?
The canonical SMILES for (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate is CC1(C)O[C@@H]2C=CC=C[C@]2(C(=O)O)O1.O.
What is the InChIKey of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate?
The InChIKey is LEYBHYQWDOXGHP-QJVKKXMWSA-N. The full InChI is InChI=1S/C10H12O4.H2O/c1-9(2)13-7-5-3-4-6-10(7,14-9)8(11)12;/h3-7H,1-2H3,(H,11,12);1H2/t7-,10+;/m1./s1.
What are the key properties of (3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate?
(3aS,7aR)-2,2-dimethyl-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate has a molecular weight of 214.22 g/mol, XLogP of 0.26, 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-7aH-1,3-benzodioxole-3a-carboxylic acid;hydrate is sourced from PubChem (CID 139050920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).