dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate

C48H54O14 — CID 18641736

IUPACdimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H54O14/c1-5-7-9-11-29-57-37-21-13-33(14-22-37)45(51)59-39-25-17-35(18-26-39)47(53)61-41(31-43(49)55-3)42(32-44(50)56-4)62-48(54)36-19-27-40(28-20-36)60-46(52)34-15-23-38(24-16-34)58-30-12-10-8-6-2/h13-28,41-42H,5-12,29-32H2,1-4H3/t41-,42-/m1/s1
InChIKeyQGHGHPVGTFNUJD-NCRNUEESSA-N
MW854.95 g/mol
LogP8.92
Rot. Bonds25

About dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate

dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate (PubChem CID 18641736) has the molecular formula C48H54O14 and a molecular weight of 854.95 g/mol. Its IUPAC name is dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate.

Molecular Properties

Compound Namedimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate
PubChem CID18641736
Molecular FormulaC48H54O14
Molecular Weight854.95 g/mol
Exact Mass854.35
IUPAC Namedimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H54O14/c1-5-7-9-11-29-57-37-21-13-33(14-22-37)45(51)59-39-25-17-35(18-26-39)47(53)61-41(31-43(49)55-3)42(32-44(50)56-4)62-48(54)36-19-27-40(28-20-36)60-46(52)34-15-23-38(24-16-34)58-30-12-10-8-6-2/h13-28,41-42H,5-12,29-32H2,1-4H3/t41-,42-/m1/s1
InChIKeyQGHGHPVGTFNUJD-NCRNUEESSA-N
XLogP8.92
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate?
The IUPAC name of dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate (CID 18641736) is dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate.
What is the SMILES notation for dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate?
The canonical SMILES for dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](CC(=O)OC)[C@@H](CC(=O)OC)OC(=O)c3ccc(OC(=O)c4ccc(OCCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate?
The InChIKey is QGHGHPVGTFNUJD-NCRNUEESSA-N. The full InChI is InChI=1S/C48H54O14/c1-5-7-9-11-29-57-37-21-13-33(14-22-37)45(51)59-39-25-17-35(18-26-39)47(53)61-41(31-43(49)55-3)42(32-44(50)56-4)62-48(54)36-19-27-40(28-20-36)60-46(52)34-15-23-38(24-16-34)58-30-12-10-8-6-2/h13-28,41-42H,5-12,29-32H2,1-4H3/t41-,42-/m1/s1.
What are the key properties of dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate?
dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate has a molecular weight of 854.95 g/mol, XLogP of 8.92, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R,4R)-3,4-bis[[4-(4-hexoxybenzoyl)oxybenzoyl]oxy]hexanedioate is sourced from PubChem (CID 18641736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).