trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate

C24H28O6 — CID 11004179

IUPACtrans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CC1C(=O)OC
InChIInChI=1S/C24H28O6/c1-27-23(25)19-13-21(29-15-17-9-5-3-6-10-17)22(14-20(19)24(26)28-2)30-16-18-11-7-4-8-12-18/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-,22-/m0/s1
InChIKeyFQQHRGCWRFFGAK-UJKMTWAASA-N
MW412.48 g/mol
LogP3.53
Rot. Bonds8

About trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate

trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate (PubChem CID 11004179) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
PubChem CID11004179
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nametrans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CC1C(=O)OC
InChIInChI=1S/C24H28O6/c1-27-23(25)19-13-21(29-15-17-9-5-3-6-10-17)22(14-20(19)24(26)28-2)30-16-18-11-7-4-8-12-18/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-,22-/m0/s1
InChIKeyFQQHRGCWRFFGAK-UJKMTWAASA-N
XLogP3.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate (CID 11004179) is trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate is COC(=O)C1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CC1C(=O)OC.
What is the InChIKey of trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate?
The InChIKey is FQQHRGCWRFFGAK-UJKMTWAASA-N. The full InChI is InChI=1S/C24H28O6/c1-27-23(25)19-13-21(29-15-17-9-5-3-6-10-17)22(14-20(19)24(26)28-2)30-16-18-11-7-4-8-12-18/h3-12,19-22H,13-16H2,1-2H3/t19?,20?,21-,22-/m0/s1.
What are the key properties of trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate?
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11004179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).