[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate

C29H31NO6 — CID 10838747

IUPAC[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
SMILESCOC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C29H31NO6/c1-35-28(34)29(36-27(33)23-15-9-4-10-16-23)17-24(26(32)25(31)18-29)30(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h2-16,24-26,31-32H,17-20H2,1H3/t24-,25-,26+,29-/m1/s1
InChIKeyXCXJONJKAMSUIU-NANFOGFDSA-N
MW489.57 g/mol
LogP3.34
Rot. Bonds8

About [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate

[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate (PubChem CID 10838747) has the molecular formula C29H31NO6 and a molecular weight of 489.57 g/mol. Its IUPAC name is [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
PubChem CID10838747
Molecular FormulaC29H31NO6
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate
SMILESCOC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C29H31NO6/c1-35-28(34)29(36-27(33)23-15-9-4-10-16-23)17-24(26(32)25(31)18-29)30(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h2-16,24-26,31-32H,17-20H2,1H3/t24-,25-,26+,29-/m1/s1
InChIKeyXCXJONJKAMSUIU-NANFOGFDSA-N
XLogP3.34
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate?
The IUPAC name of [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate (CID 10838747) is [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate?
The canonical SMILES for [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate is COC(=O)[C@]1(OC(=O)c2ccccc2)C[C@@H](O)[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate?
The InChIKey is XCXJONJKAMSUIU-NANFOGFDSA-N. The full InChI is InChI=1S/C29H31NO6/c1-35-28(34)29(36-27(33)23-15-9-4-10-16-23)17-24(26(32)25(31)18-29)30(19-21-11-5-2-6-12-21)20-22-13-7-3-8-14-22/h2-16,24-26,31-32H,17-20H2,1H3/t24-,25-,26+,29-/m1/s1.
What are the key properties of [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate?
[(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate has a molecular weight of 489.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,5R)-3-(dibenzylamino)-4,5-dihydroxy-1-methoxycarbonylcyclohexyl] benzoate is sourced from PubChem (CID 10838747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).