tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane

C76H106O15-4 — CID 159784447

IUPACtris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane
SMILESCC1(c2cccc([O-])c2)OOC12C1CC3CC(C1)CC2C3.CCC.CCC.CCC.CCC.CCC.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COc1cccc(C2(C)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H24O3.C18H22O3.3C8H8O3.5C3H8/c1-18(14-4-3-5-17(11-14)20-2)19(22-21-18)15-7-12-6-13(9-15)10-16(19)8-12;1-17(13-3-2-4-16(19)10-13)18(21-20-17)14-6-11-5-12(8-14)9-15(18)7-11;3*1-11-8(10)6-3-2-4-7(9)5-6;5*1-3-2/h3-5,11-13,15-16H,6-10H2,1-2H3;2-4,10-12,14-15,19H,5-9H2,1H3;3*2-5,9H,1H3;5*3H2,1-2H3/p-4
InChIKeyNHTUWFCLZFSZOQ-UHFFFAOYSA-J
MW1259.67 g/mol
LogP15.92
Rot. Bonds6

About tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane

tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane (PubChem CID 159784447) has the molecular formula C76H106O15-4 and a molecular weight of 1259.67 g/mol. Its IUPAC name is tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane.

Molecular Properties

Compound Nametris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane
PubChem CID159784447
Molecular FormulaC76H106O15-4
Molecular Weight1259.67 g/mol
Exact Mass1258.76
IUPAC Nametris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane
SMILESCC1(c2cccc([O-])c2)OOC12C1CC3CC(C1)CC2C3.CCC.CCC.CCC.CCC.CCC.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COc1cccc(C2(C)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C19H24O3.C18H22O3.3C8H8O3.5C3H8/c1-18(14-4-3-5-17(11-14)20-2)19(22-21-18)15-7-12-6-13(9-15)10-16(19)8-12;1-17(13-3-2-4-16(19)10-13)18(21-20-17)14-6-11-5-12(8-14)9-15(18)7-11;3*1-11-8(10)6-3-2-4-7(9)5-6;5*1-3-2/h3-5,11-13,15-16H,6-10H2,1-2H3;2-4,10-12,14-15,19H,5-9H2,1H3;3*2-5,9H,1H3;5*3H2,1-2H3/p-4
InChIKeyNHTUWFCLZFSZOQ-UHFFFAOYSA-J
XLogP15.92
TPSA217.29 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.67
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane?
The IUPAC name of tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane (CID 159784447) is tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane.
What is the SMILES notation for tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane?
The canonical SMILES for tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane is CC1(c2cccc([O-])c2)OOC12C1CC3CC(C1)CC2C3.CCC.CCC.CCC.CCC.CCC.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COC(=O)c1cccc([O-])c1.COc1cccc(C2(C)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane?
The InChIKey is NHTUWFCLZFSZOQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H24O3.C18H22O3.3C8H8O3.5C3H8/c1-18(14-4-3-5-17(11-14)20-2)19(22-21-18)15-7-12-6-13(9-15)10-16(19)8-12;1-17(13-3-2-4-16(19)10-13)18(21-20-17)14-6-11-5-12(8-14)9-15(18)7-11;3*1-11-8(10)6-3-2-4-7(9)5-6;5*1-3-2/h3-5,11-13,15-16H,6-10H2,1-2H3;2-4,10-12,14-15,19H,5-9H2,1H3;3*2-5,9H,1H3;5*3H2,1-2H3/p-4.
What are the key properties of tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane?
tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane has a molecular weight of 1259.67 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-methoxycarbonylphenolate);4'-(3-methoxyphenyl)-4'-methylspiro[adamantane-2,3'-dioxetane];3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenolate;propane is sourced from PubChem (CID 159784447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).