(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate

C19H23ClO5 — CID 130331915

IUPAC(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1Oc2ccc(Cl)cc2C(C2CCCC2)(C2CCCC2)O1
InChIInChI=1S/C19H23ClO5/c20-14-9-10-16-15(11-14)19(12-5-1-2-6-12,13-7-3-4-8-13)25-18(23-16)24-17(21)22/h9-13,18H,1-8H2,(H,21,22)
InChIKeyINLLSLICAHPGPR-UHFFFAOYSA-N
MW366.84 g/mol
LogP5.30
Rot. Bonds3

About (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate

(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate (PubChem CID 130331915) has the molecular formula C19H23ClO5 and a molecular weight of 366.84 g/mol. Its IUPAC name is (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
PubChem CID130331915
Molecular FormulaC19H23ClO5
Molecular Weight366.84 g/mol
Exact Mass366.12
IUPAC Name(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1Oc2ccc(Cl)cc2C(C2CCCC2)(C2CCCC2)O1
InChIInChI=1S/C19H23ClO5/c20-14-9-10-16-15(11-14)19(12-5-1-2-6-12,13-7-3-4-8-13)25-18(23-16)24-17(21)22/h9-13,18H,1-8H2,(H,21,22)
InChIKeyINLLSLICAHPGPR-UHFFFAOYSA-N
XLogP5.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.84
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
CID 72545699
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
CID 67904089
(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone
CID 141379295
2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-amine
CID 67947740
cyclohexyl N-(3,7-dichloro-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)carbamate
CID 10766195
6-chloro-4-ethenyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 21163210
6-chloro-4-ethyl-4-phenyl-1,3-benzodioxine-2-carboxylic acid
CID 20566394
6-chloro-1-cyclopropyl-2,3-dihydroinden-1-ol
CID 58392268
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
CID 72545441
4-chloro-2-[cyclopentyl(methyl)amino]benzoic acid
CID 63081490
(2R)-5-chloro-N-cycloheptyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8006571

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The IUPAC name of (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate (CID 130331915) is (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate.
What is the SMILES notation for (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The canonical SMILES for (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate is O=C(O)OC1Oc2ccc(Cl)cc2C(C2CCCC2)(C2CCCC2)O1.
What is the InChIKey of (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The InChIKey is INLLSLICAHPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClO5/c20-14-9-10-16-15(11-14)19(12-5-1-2-6-12,13-7-3-4-8-13)25-18(23-16)24-17(21)22/h9-13,18H,1-8H2,(H,21,22).
What are the key properties of (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate has a molecular weight of 366.84 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate is sourced from PubChem (CID 130331915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).