[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate

C30H30O8 — CID 118121817

IUPAC[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccc2c(-c3c(O)ccc4cc(OC(=O)OCCCC)ccc34)c(O)ccc2c1
InChIInChI=1S/C30H30O8/c1-3-5-15-35-29(33)37-21-9-11-23-19(17-21)7-13-25(31)27(23)28-24-12-10-22(18-20(24)8-14-26(28)32)38-30(34)36-16-6-4-2/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3
InChIKeyOILURWGPORIFFD-UHFFFAOYSA-N
MW518.56 g/mol
LogP7.70
Rot. Bonds9

About [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate

[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate (PubChem CID 118121817) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate.

Molecular Properties

Compound Name[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate
PubChem CID118121817
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate
SMILESCCCCOC(=O)Oc1ccc2c(-c3c(O)ccc4cc(OC(=O)OCCCC)ccc34)c(O)ccc2c1
InChIInChI=1S/C30H30O8/c1-3-5-15-35-29(33)37-21-9-11-23-19(17-21)7-13-25(31)27(23)28-24-12-10-22(18-20(24)8-14-26(28)32)38-30(34)36-16-6-4-2/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3
InChIKeyOILURWGPORIFFD-UHFFFAOYSA-N
XLogP7.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl (3-hydroxy-4-methoxyphenyl) carbonate
CID 54183003
butyl [5-(thiolan-1-ium-1-yl)naphthalen-2-yl] carbonate
CID 18350228
(6-methylnaphthalen-2-yl) propyl carbonate
CID 58232642
butyl 3,6-dihydroxy-2-(2-hydroxy-7-methoxynaphthalen-1-yl)benzoate
CID 132553399
(6-methylnaphthalen-2-yl) propyl carbonate;propane
CID 123704980
1-(2-hydroxy-6-triethylsilyloxynaphthalen-1-yl)-6-triethylsilyloxynaphthalen-2-ol
CID 135016989
(4-aminophenyl) decyl carbonate
CID 139745082
(10-butoxycarbonyloxy-2,6-diethylanthracen-9-yl) butyl carbonate
CID 135239666
butyl (4-decylphenyl) carbonate
CID 118690266
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
(4-decylphenyl) heptyl carbonate
CID 118690290
4-dodecoxycarbonyloxybenzoic acid
CID 54565697

Frequently Asked Questions

What is the IUPAC name of [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate?
The IUPAC name of [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate (CID 118121817) is [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate.
What is the SMILES notation for [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate?
The canonical SMILES for [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate is CCCCOC(=O)Oc1ccc2c(-c3c(O)ccc4cc(OC(=O)OCCCC)ccc34)c(O)ccc2c1.
What is the InChIKey of [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate?
The InChIKey is OILURWGPORIFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O8/c1-3-5-15-35-29(33)37-21-9-11-23-19(17-21)7-13-25(31)27(23)28-24-12-10-22(18-20(24)8-14-26(28)32)38-30(34)36-16-6-4-2/h7-14,17-18,31-32H,3-6,15-16H2,1-2H3.
What are the key properties of [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate?
[5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate has a molecular weight of 518.56 g/mol, XLogP of 7.70, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-butoxycarbonyloxy-2-hydroxynaphthalen-1-yl)-6-hydroxynaphthalen-2-yl] butyl carbonate is sourced from PubChem (CID 118121817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).