trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol

C30H36O5 — CID 102349727

IUPACtrans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
SMILESCCCCC1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1(O)COCc1ccccc1
InChIInChI=1S/C30H36O5/c1-2-3-19-29(31)27(34-21-25-15-9-5-10-16-25)28(35-22-26-17-11-6-12-18-26)30(29,32)23-33-20-24-13-7-4-8-14-24/h4-18,27-28,31-32H,2-3,19-23H2,1H3/t27-,28-,29?,30?/m1/s1
InChIKeyVDKKUTFUFSHDME-FSOBKABBSA-N
MW476.61 g/mol
LogP5.04
Rot. Bonds13

About trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol

trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol (PubChem CID 102349727) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol.

Molecular Properties

Compound Nametrans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
PubChem CID102349727
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Nametrans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol
SMILESCCCCC1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1(O)COCc1ccccc1
InChIInChI=1S/C30H36O5/c1-2-3-19-29(31)27(34-21-25-15-9-5-10-16-25)28(35-22-26-17-11-6-12-18-26)30(29,32)23-33-20-24-13-7-4-8-14-24/h4-18,27-28,31-32H,2-3,19-23H2,1H3/t27-,28-,29?,30?/m1/s1
InChIKeyVDKKUTFUFSHDME-FSOBKABBSA-N
XLogP5.04
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol?
The IUPAC name of trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol (CID 102349727) is trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol.
What is the SMILES notation for trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol?
The canonical SMILES for trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol is CCCCC1(O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1(O)COCc1ccccc1.
What is the InChIKey of trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol?
The InChIKey is VDKKUTFUFSHDME-FSOBKABBSA-N. The full InChI is InChI=1S/C30H36O5/c1-2-3-19-29(31)27(34-21-25-15-9-5-10-16-25)28(35-22-26-17-11-6-12-18-26)30(29,32)23-33-20-24-13-7-4-8-14-24/h4-18,27-28,31-32H,2-3,19-23H2,1H3/t27-,28-,29?,30?/m1/s1.
What are the key properties of trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol?
trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol has a molecular weight of 476.61 g/mol, XLogP of 5.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-1-butyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)cyclobutane-1,2-diol is sourced from PubChem (CID 102349727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).