(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate

C22H30O5 — CID 130331905

IUPAC(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESCc1cccc2c1C(C1CCCCC1)(C1CCCCC1)OC(OC(=O)O)O2
InChIInChI=1S/C22H30O5/c1-15-9-8-14-18-19(15)22(16-10-4-2-5-11-16,17-12-6-3-7-13-17)27-21(25-18)26-20(23)24/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyMQONIUOWVNUIII-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.74
Rot. Bonds3

About (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate

(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate (PubChem CID 130331905) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate
PubChem CID130331905
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESCc1cccc2c1C(C1CCCCC1)(C1CCCCC1)OC(OC(=O)O)O2
InChIInChI=1S/C22H30O5/c1-15-9-8-14-18-19(15)22(16-10-4-2-5-11-16,17-12-6-3-7-13-17)27-21(25-18)26-20(23)24/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24)
InChIKeyMQONIUOWVNUIII-UHFFFAOYSA-N
XLogP5.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl)methanol
CID 123679287
(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331915
4,4-dicyclohexyl-8-methyl-1,3-benzodioxine-2-carboxylic acid
CID 72545441
1-cyclohexyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792622
1-[[(4R,5R)-2-cyclohexyl-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-(2,6-dimethylphenyl)urea
CID 54000558
1-methyl-5a,6,7,8,9,10,10a,11-octahydrocyclohepta[b][1,4]benzoxazine
CID 115825603
cyclopentyl 2,6-dimethylbenzenecarboperoxoate
CID 173265603
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
cyclohexyl-(2-methylphenyl)carbamic acid
CID 151470608
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
[3-(2,6-dimethylbenzoyl)oxy-2-bicyclo[2.2.2]octanyl] 2,6-dimethylbenzoate
CID 170939218
1-(2-cyclopentyloxy-6-methylphenyl)cyclobutane-1-carboxylic acid
CID 117438576

Frequently Asked Questions

What is the IUPAC name of (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The IUPAC name of (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate (CID 130331905) is (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate.
What is the SMILES notation for (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The canonical SMILES for (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate is Cc1cccc2c1C(C1CCCCC1)(C1CCCCC1)OC(OC(=O)O)O2.
What is the InChIKey of (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
The InChIKey is MQONIUOWVNUIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-15-9-8-14-18-19(15)22(16-10-4-2-5-11-16,17-12-6-3-7-13-17)27-21(25-18)26-20(23)24/h8-9,14,16-17,21H,2-7,10-13H2,1H3,(H,23,24).
What are the key properties of (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate?
(4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate has a molecular weight of 374.48 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dicyclohexyl-5-methyl-1,3-benzodioxin-2-yl) hydrogen carbonate is sourced from PubChem (CID 130331905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).