trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate

C33H46O6 — CID 163535663

IUPACtrans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate
SMILESC[C@@H]1CCCCCCCCCCCCO[C@@H](C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C33H46O6/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-36-30(32(34)38-25-28-19-13-10-14-20-28)31(37-24-27)33(35)39-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3/t27-,30-,31?/m1/s1
InChIKeyDWSWJWZXWBDIMN-HSRGTQBZSA-N
MW538.73 g/mol
LogP7.18
Rot. Bonds6

About trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate

trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate (PubChem CID 163535663) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate.

Molecular Properties

Compound Nametrans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate
PubChem CID163535663
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Nametrans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate
SMILESC[C@@H]1CCCCCCCCCCCCO[C@@H](C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)OC1
InChIInChI=1S/C33H46O6/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-36-30(32(34)38-25-28-19-13-10-14-20-28)31(37-24-27)33(35)39-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3/t27-,30-,31?/m1/s1
InChIKeyDWSWJWZXWBDIMN-HSRGTQBZSA-N
XLogP7.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate 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

benzyl dioxepane-3-carboxylate
CID 174990901
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl (3R,4S)-5-acetyloxy-4-methoxy-3-methyloxane-2-carboxylate
CID 59010997
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
benzyl (3R)-3-[(3-methyloxan-4-yl)amino]cyclopentane-1-carboxylate
CID 143085750
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
oxane-2-carboxylic acid;phenylmethanamine
CID 134128733
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
2-phenylethyl oxane-2-carboxylate
CID 151584016

Frequently Asked Questions

What is the IUPAC name of trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate?
The IUPAC name of trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate (CID 163535663) is trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate.
What is the SMILES notation for trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate?
The canonical SMILES for trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate is C[C@@H]1CCCCCCCCCCCCO[C@@H](C(=O)OCc2ccccc2)C(C(=O)OCc2ccccc2)OC1.
What is the InChIKey of trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate?
The InChIKey is DWSWJWZXWBDIMN-HSRGTQBZSA-N. The full InChI is InChI=1S/C33H46O6/c1-27-18-12-8-6-4-2-3-5-7-9-17-23-36-30(32(34)38-25-28-19-13-10-14-20-28)31(37-24-27)33(35)39-26-29-21-15-11-16-22-29/h10-11,13-16,19-22,27,30-31H,2-9,12,17-18,23-26H2,1H3/t27-,30-,31?/m1/s1.
What are the key properties of trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate?
trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate has a molecular weight of 538.73 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate is sourced from PubChem (CID 163535663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).