[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate

C30H29NO6 — CID 101096496

IUPAC[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate
SMILESN[C@H]1C=CC(COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C30H29NO6/c31-27-17-16-24(18-35-28(32)21-10-4-1-5-11-21)25(19-36-29(33)22-12-6-2-7-13-22)26(27)20-37-30(34)23-14-8-3-9-15-23/h1-17,24-27H,18-20,31H2/t24?,25-,26-,27+/m1/s1
InChIKeyZYIRYSFCOXICAP-YFNGWOBRSA-N
MW499.56 g/mol
LogP4.30
Rot. Bonds9

About [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate

[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate (PubChem CID 101096496) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate
PubChem CID101096496
Molecular FormulaC30H29NO6
Molecular Weight499.56 g/mol
Exact Mass499.20
IUPAC Name[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate
SMILESN[C@H]1C=CC(COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1COC(=O)c1ccccc1
InChIInChI=1S/C30H29NO6/c31-27-17-16-24(18-35-28(32)21-10-4-1-5-11-21)25(19-36-29(33)22-12-6-2-7-13-22)26(27)20-37-30(34)23-14-8-3-9-15-23/h1-17,24-27H,18-20,31H2/t24?,25-,26-,27+/m1/s1
InChIKeyZYIRYSFCOXICAP-YFNGWOBRSA-N
XLogP4.30
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 85086924
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
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[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
(3-oxocyclobutyl)methyl benzoate
CID 15531476
(3-amino-4-oxoazetidin-2-yl)methyl benzoate
CID 14230642
[(1R,2S,3S,5S)-3-amino-5-benzoyloxy-2-fluorocyclopentyl]methyl benzoate
CID 10360962
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[2,2-bis(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10823698
[(1R,2S,5S)-2-(3-benzoyloxyprop-1-en-2-yl)-5-methylcyclopentyl]methyl benzoate
CID 71813940
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate?
The IUPAC name of [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate (CID 101096496) is [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate.
What is the SMILES notation for [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate?
The canonical SMILES for [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate is N[C@H]1C=CC(COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)[C@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate?
The InChIKey is ZYIRYSFCOXICAP-YFNGWOBRSA-N. The full InChI is InChI=1S/C30H29NO6/c31-27-17-16-24(18-35-28(32)21-10-4-1-5-11-21)25(19-36-29(33)22-12-6-2-7-13-22)26(27)20-37-30(34)23-14-8-3-9-15-23/h1-17,24-27H,18-20,31H2/t24?,25-,26-,27+/m1/s1.
What are the key properties of [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate?
[(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate has a molecular weight of 499.56 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,6R)-4-amino-5,6-bis(benzoyloxymethyl)cyclohex-2-en-1-yl]methyl benzoate is sourced from PubChem (CID 101096496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).