(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

C18H21ClO4 — CID 21174462

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H21ClO4/c19-16-5-14-8-21-10-23-18(14)15(6-16)9-22-17(20)7-13-4-11-1-2-12(13)3-11/h5-6,11-13H,1-4,7-10H2/t11-,12-,13-/m1/s1
InChIKeyUMMYVPFULURHTM-JHJVBQTASA-N
MW336.82 g/mol
LogP4.08
Rot. Bonds4

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (PubChem CID 21174462) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
PubChem CID21174462
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
SMILESO=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H21ClO4/c19-16-5-14-8-21-10-23-18(14)15(6-16)9-22-17(20)7-13-4-11-1-2-12(13)3-11/h5-6,11-13H,1-4,7-10H2/t11-,12-,13-/m1/s1
InChIKeyUMMYVPFULURHTM-JHJVBQTASA-N
XLogP4.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11932782
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55321824
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18555273
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276494
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
[4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]oxymethyl]phenyl]methyl 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 23850335
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967594
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915335
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630410

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate (CID 21174462) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
The InChIKey is UMMYVPFULURHTM-JHJVBQTASA-N. The full InChI is InChI=1S/C18H21ClO4/c19-16-5-14-8-21-10-23-18(14)15(6-16)9-22-17(20)7-13-4-11-1-2-12(13)3-11/h5-6,11-13H,1-4,7-10H2/t11-,12-,13-/m1/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate has a molecular weight of 336.82 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate is sourced from PubChem (CID 21174462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).