(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol

C10H16O4 — CID 11333120

IUPAC(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CC[C@@]3(CO3)[C@H]2O)O1
InChIInChI=1S/C10H16O4/c1-9(2)13-6-3-4-10(5-12-10)8(11)7(6)14-9/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+,10-/m1/s1
InChIKeyWDZICCISQYKIIJ-BDNRQGISSA-N
MW200.23 g/mol
LogP0.43
Rot. Bonds

About (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol

(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol (PubChem CID 11333120) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol.

Molecular Properties

Compound Name(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
PubChem CID11333120
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
SMILESCC1(C)O[C@@H]2[C@@H](CC[C@@]3(CO3)[C@H]2O)O1
InChIInChI=1S/C10H16O4/c1-9(2)13-6-3-4-10(5-12-10)8(11)7(6)14-9/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+,10-/m1/s1
InChIKeyWDZICCISQYKIIJ-BDNRQGISSA-N
XLogP0.43
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol?
The IUPAC name of (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol (CID 11333120) is (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol.
What is the SMILES notation for (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol?
The canonical SMILES for (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol is CC1(C)O[C@@H]2[C@@H](CC[C@@]3(CO3)[C@H]2O)O1.
What is the InChIKey of (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol?
The InChIKey is WDZICCISQYKIIJ-BDNRQGISSA-N. The full InChI is InChI=1S/C10H16O4/c1-9(2)13-6-3-4-10(5-12-10)8(11)7(6)14-9/h6-8,11H,3-5H2,1-2H3/t6-,7-,8+,10-/m1/s1.
What are the key properties of (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol?
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol has a molecular weight of 200.23 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol is sourced from PubChem (CID 11333120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).