1,3-benzodioxol-5-yl adamantane-1-carboxylate

C18H20O4 — CID 4068914

IUPAC1,3-benzodioxol-5-yl adamantane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20O4/c19-17(22-14-1-2-15-16(6-14)21-10-20-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyRAOMXIWCECZUSG-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.54
Rot. Bonds2

About 1,3-benzodioxol-5-yl adamantane-1-carboxylate

1,3-benzodioxol-5-yl adamantane-1-carboxylate (PubChem CID 4068914) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl adamantane-1-carboxylate
PubChem CID4068914
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name1,3-benzodioxol-5-yl adamantane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H20O4/c19-17(22-14-1-2-15-16(6-14)21-10-20-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2
InChIKeyRAOMXIWCECZUSG-UHFFFAOYSA-N
XLogP3.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate
CID 67946480
[4-(2,4-dimethylpentan-3-yl)phenyl] adamantane-1-carboxylate
CID 129035738
1,3-benzodioxol-5-yl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 4827352
1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
CID 163697144
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
1,3-benzodioxol-5-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 7190791
1,3-benzodioxol-5-yl 1-pyridin-3-ylcyclobutane-1-carboxylate
CID 166293704
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
(6-methyl-3-pyridinyl) adamantane-1-carboxylate;hydrate;hydrochloride
CID 2829061
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl adamantane-1-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl adamantane-1-carboxylate (CID 4068914) is 1,3-benzodioxol-5-yl adamantane-1-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl adamantane-1-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl adamantane-1-carboxylate is O=C(Oc1ccc2c(c1)OCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,3-benzodioxol-5-yl adamantane-1-carboxylate?
The InChIKey is RAOMXIWCECZUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c19-17(22-14-1-2-15-16(6-14)21-10-20-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13H,3-5,7-10H2.
What are the key properties of 1,3-benzodioxol-5-yl adamantane-1-carboxylate?
1,3-benzodioxol-5-yl adamantane-1-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl adamantane-1-carboxylate is sourced from PubChem (CID 4068914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).