[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate

C43H48O15 — CID 58453573

IUPAC[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate
SMILESCC(=O)Oc1ccc(C(=O)OCC2OCOC3C(COC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOCC6CCC7OC7C6)cc5)cc4)OCOC23)cc1
InChIInChI=1S/C43H48O15/c1-27(44)56-33-14-8-29(9-15-33)41(45)50-23-37-39-40(55-25-52-37)38(53-26-54-39)24-51-42(46)30-10-16-34(17-11-30)57-43(47)31-6-12-32(13-7-31)49-20-4-2-3-19-48-22-28-5-18-35-36(21-28)58-35/h6-17,28,35-40H,2-5,18-26H2,1H3
InChIKeyPXDHILTWSFVTMH-UHFFFAOYSA-N
MW804.84 g/mol
LogP5.46
Rot. Bonds18

About [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate

[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate (PubChem CID 58453573) has the molecular formula C43H48O15 and a molecular weight of 804.84 g/mol. Its IUPAC name is [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate.

Molecular Properties

Compound Name[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate
PubChem CID58453573
Molecular FormulaC43H48O15
Molecular Weight804.84 g/mol
Exact Mass804.30
IUPAC Name[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate
SMILESCC(=O)Oc1ccc(C(=O)OCC2OCOC3C(COC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOCC6CCC7OC7C6)cc5)cc4)OCOC23)cc1
InChIInChI=1S/C43H48O15/c1-27(44)56-33-14-8-29(9-15-33)41(45)50-23-37-39-40(55-25-52-37)38(53-26-54-39)24-51-42(46)30-10-16-34(17-11-30)57-43(47)31-6-12-32(13-7-31)49-20-4-2-3-19-48-22-28-5-18-35-36(21-28)58-35/h6-17,28,35-40H,2-5,18-26H2,1H3
InChIKeyPXDHILTWSFVTMH-UHFFFAOYSA-N
XLogP5.46
TPSA173.11 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.84
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate with MolForge

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Related Compounds

[4-[6-(oxiran-2-ylmethoxy)hexoxy]phenyl] 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoate
CID 58220436
[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenoxy]carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220286
bis[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 58220409
[4-[2-[3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyloxy]propoxycarbonyl]phenyl] 4-[6-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)hexoxy]benzoate
CID 76790607
[3-methyl-4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxyphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220368
[1-[2-[4-[4-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-methylbenzoate
CID 58453477
[4-(cyclopropylmethoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101343479
2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethyl acetate
CID 59735622
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-pentoxybenzoate
CID 17201582
[4-(4-propoxyphenoxy)carbonylphenyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58220405

Frequently Asked Questions

What is the IUPAC name of [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate?
The IUPAC name of [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate (CID 58453573) is [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate.
What is the SMILES notation for [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate?
The canonical SMILES for [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate is CC(=O)Oc1ccc(C(=O)OCC2OCOC3C(COC(=O)c4ccc(OC(=O)c5ccc(OCCCCCOCC6CCC7OC7C6)cc5)cc4)OCOC23)cc1.
What is the InChIKey of [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate?
The InChIKey is PXDHILTWSFVTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48O15/c1-27(44)56-33-14-8-29(9-15-33)41(45)50-23-37-39-40(55-25-52-37)38(53-26-54-39)24-51-42(46)30-10-16-34(17-11-30)57-43(47)31-6-12-32(13-7-31)49-20-4-2-3-19-48-22-28-5-18-35-36(21-28)58-35/h6-17,28,35-40H,2-5,18-26H2,1H3.
What are the key properties of [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate?
[4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate has a molecular weight of 804.84 g/mol, XLogP of 5.46, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[(4-acetyloxybenzoyl)oxymethyl]-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]methoxycarbonyl]phenyl] 4-[5-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)pentoxy]benzoate is sourced from PubChem (CID 58453573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).