[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate

C41H46O8 — CID 89117942

IUPAC[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2cccc3c2-c2c(OC(=O)c4ccc(OCCCCCC)cc4)cccc2O[C@@H](C)CO3)cc1
InChIInChI=1S/C41H46O8/c1-4-6-8-10-26-44-32-22-18-30(19-23-32)40(42)48-36-16-12-14-34-38(36)39-35(47-29(3)28-46-34)15-13-17-37(39)49-41(43)31-20-24-33(25-21-31)45-27-11-9-7-5-2/h12-25,29H,4-11,26-28H2,1-3H3/t29-/m0/s1
InChIKeyONYWXWKUQSWUNS-LJAQVGFWSA-N
MW666.81 g/mol
LogP9.87
Rot. Bonds16

About [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate

[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate (PubChem CID 89117942) has the molecular formula C41H46O8 and a molecular weight of 666.81 g/mol. Its IUPAC name is [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
PubChem CID89117942
Molecular FormulaC41H46O8
Molecular Weight666.81 g/mol
Exact Mass666.32
IUPAC Name[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2cccc3c2-c2c(OC(=O)c4ccc(OCCCCCC)cc4)cccc2O[C@@H](C)CO3)cc1
InChIInChI=1S/C41H46O8/c1-4-6-8-10-26-44-32-22-18-30(19-23-32)40(42)48-36-16-12-14-34-38(36)39-35(47-29(3)28-46-34)15-13-17-37(39)49-41(43)31-20-24-33(25-21-31)45-27-11-9-7-5-2/h12-25,29H,4-11,26-28H2,1-3H3/t29-/m0/s1
InChIKeyONYWXWKUQSWUNS-LJAQVGFWSA-N
XLogP9.87
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate with MolForge

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Related Compounds

[16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate
CID 123511215
[(9R)-16-hydroxy-9-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 89117958
[4-[[16-[4-(4-methoxybenzoyl)oxybenzoyl]oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 123601793
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865

Frequently Asked Questions

What is the IUPAC name of [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate?
The IUPAC name of [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate (CID 89117942) is [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate.
What is the SMILES notation for [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate?
The canonical SMILES for [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2cccc3c2-c2c(OC(=O)c4ccc(OCCCCCC)cc4)cccc2O[C@@H](C)CO3)cc1.
What is the InChIKey of [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate?
The InChIKey is ONYWXWKUQSWUNS-LJAQVGFWSA-N. The full InChI is InChI=1S/C41H46O8/c1-4-6-8-10-26-44-32-22-18-30(19-23-32)40(42)48-36-16-12-14-34-38(36)39-35(47-29(3)28-46-34)15-13-17-37(39)49-41(43)31-20-24-33(25-21-31)45-27-11-9-7-5-2/h12-25,29H,4-11,26-28H2,1-3H3/t29-/m0/s1.
What are the key properties of [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate?
[(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate has a molecular weight of 666.81 g/mol, XLogP of 9.87, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-16-(4-hexoxybenzoyl)oxy-10-methyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),3,5,13,15-hexaen-3-yl] 4-hexoxybenzoate is sourced from PubChem (CID 89117942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).