(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

C10H16O4 — CID 139125704

IUPAC(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5-4-6(11)8-9(7(5)12)14-10(2,3)13-8/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m0/s1
InChIKeyRGJSIHQNFJVPPJ-UYXSQOIJSA-N
MW200.23 g/mol
LogP0.19
Rot. Bonds

About (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol

(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (PubChem CID 139125704) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.

Molecular Properties

Compound Name(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
PubChem CID139125704
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
SMILESCC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5-4-6(11)8-9(7(5)12)14-10(2,3)13-8/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m0/s1
InChIKeyRGJSIHQNFJVPPJ-UYXSQOIJSA-N
XLogP0.19
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3As,4r,5s,7ar)-4,5-dihydroxy-7-methyl-3a,4,5,7a-tetrahydrobenzo[1,3]dioxol-2-one
CID 91118729
(3aR,4S,5R,7aS)-4,5-dihydroxy-6-methyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-2-one
CID 100924817
Aspergillusol B
CID 139588572
(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,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(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
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10630978
(E,6R)-6-[(2R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxan-2-yl]hex-2-ene-1,6-diol
CID 11558486

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The IUPAC name of (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol (CID 139125704) is (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol.
What is the SMILES notation for (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The canonical SMILES for (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is CC1=C[C@H](O)[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
The InChIKey is RGJSIHQNFJVPPJ-UYXSQOIJSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-6(11)8-9(7(5)12)14-10(2,3)13-8/h4,6-9,11-12H,1-3H3/t6-,7+,8-,9+/m0/s1.
What are the key properties of (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol?
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol has a molecular weight of 200.23 g/mol, XLogP of 0.19, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol is sourced from PubChem (CID 139125704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).