3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]

C21H26O3 — CID 167612934

IUPAC3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESC=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C
InChIInChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3
InChIKeySDNMODIBSRXGHD-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.59
Rot. Bonds3

About 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]

3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (PubChem CID 167612934) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].

Molecular Properties

Compound Name3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
PubChem CID167612934
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]
SMILESC=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C
InChIInChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3
InChIKeySDNMODIBSRXGHD-UHFFFAOYSA-N
XLogP4.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411
1-chloro-3'-(4-chloro-3-methylphenyl)-3'-methoxyspiro[adamantane-4,4'-dioxetane]
CID 20816327
[7-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)naphthalen-1-yl]oxy-methylphosphinic acid
CID 90193034
methane;tris(3-methoxycarbonyl-5-methylphenolate);3'-methoxy-3'-(3-methoxy-5-methylphenyl)spiro[adamantane-2,4'-dioxetane];3'-methoxy-3'-[3-methoxy-4-[(E)-prop-1-enyl]phenyl]spiro[adamantane-2,4'-dioxetane];vanadium
CID 163819737
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol
CID 155021870
(E)-3-[3-chloro-2-hydroxy-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoic acid
CID 146618731
3-(3'-ethoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenol
CID 10567417
[5-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-2-(5-phenylthiophen-2-yl)phenyl] dihydrogen phosphate
CID 166057331
1-chloro-3'-methoxy-3'-phenylspiro[adamantane-4,4'-dioxetane]
CID 173101126
1-ethenyl-2,4-dimethylbenzene
CID 157285903
disodium;[2-chloro-5-[(3R)-1-chloro-3'-methoxyspiro[adamantane-4,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 10185135
(3S,5S,6S)-2-(hydroxymethyl)-6-[3-[3'-(trideuteriomethoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenoxy]oxane-3,4,5-triol
CID 59616571

Frequently Asked Questions

What is the IUPAC name of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The IUPAC name of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] (CID 167612934) is 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane].
What is the SMILES notation for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The canonical SMILES for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is C=Cc1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1C.
What is the InChIKey of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
The InChIKey is SDNMODIBSRXGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-16-5-6-17(7-13(16)2)21(22-3)20(23-24-21)18-9-14-8-15(11-18)12-19(20)10-14/h4-7,14-15,18-19H,1,8-12H2,2-3H3.
What are the key properties of 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane]?
3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] has a molecular weight of 326.44 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-ethenyl-3-methylphenyl)-3'-methoxyspiro[adamantane-2,4'-dioxetane] is sourced from PubChem (CID 167612934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).