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

C70H85O17V-3 — CID 163819737

IUPACmethane;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
SMILESC.C/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1OC.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COc1cc(C)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1.[V]
InChIInChI=1S/C22H28O4.C20H26O4.3C9H10O3.CH4.V/c1-4-5-16-6-7-17(13-20(16)23-2)22(24-3)21(25-26-22)18-9-14-8-15(11-18)12-19(21)10-14;1-12-4-17(11-18(5-12)21-2)20(22-3)19(23-24-20)15-7-13-6-14(9-15)10-16(19)8-13;3*1-6-3-7(9(11)12-2)5-8(10)4-6;;/h4-7,13-15,18-19H,8-12H2,1-3H3;4-5,11,13-16H,6-10H2,1-3H3;3*3-5,10H,1-2H3;1H4;/p-3/b5-4+;;;;;;
InChIKeyNUISHYKNUDNOCN-XDVHOFEZSA-K
MW1249.38 g/mol
LogP11.84
Rot. Bonds10

About 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

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 (PubChem CID 163819737) has the molecular formula C70H85O17V-3 and a molecular weight of 1249.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID163819737
Molecular FormulaC70H85O17V-3
Molecular Weight1249.38 g/mol
Exact Mass1248.52
IUPAC Namemethane;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
SMILESC.C/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1OC.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COc1cc(C)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1.[V]
InChIInChI=1S/C22H28O4.C20H26O4.3C9H10O3.CH4.V/c1-4-5-16-6-7-17(13-20(16)23-2)22(24-3)21(25-26-22)18-9-14-8-15(11-18)12-19(21)10-14;1-12-4-17(11-18(5-12)21-2)20(22-3)19(23-24-20)15-7-13-6-14(9-15)10-16(19)8-13;3*1-6-3-7(9(11)12-2)5-8(10)4-6;;/h4-7,13-15,18-19H,8-12H2,1-3H3;4-5,11,13-16H,6-10H2,1-3H3;3*3-5,10H,1-2H3;1H4;/p-3/b5-4+;;;;;;
InChIKeyNUISHYKNUDNOCN-XDVHOFEZSA-K
XLogP11.84
TPSA221.92 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.38
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C/C=C/c1ccc(C2(OC)OOC23C2CC4CC(C2)CC3C4)cc1OC.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COC(=O)c1cc(C)cc([O-])c1.COc1cc(C)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1.[V].
What is the InChIKey of 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?
The InChIKey is NUISHYKNUDNOCN-XDVHOFEZSA-K. The full InChI is InChI=1S/C22H28O4.C20H26O4.3C9H10O3.CH4.V/c1-4-5-16-6-7-17(13-20(16)23-2)22(24-3)21(25-26-22)18-9-14-8-15(11-18)12-19(21)10-14;1-12-4-17(11-18(5-12)21-2)20(22-3)19(23-24-20)15-7-13-6-14(9-15)10-16(19)8-13;3*1-6-3-7(9(11)12-2)5-8(10)4-6;;/h4-7,13-15,18-19H,8-12H2,1-3H3;4-5,11,13-16H,6-10H2,1-3H3;3*3-5,10H,1-2H3;1H4;/p-3/b5-4+;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1249.38 g/mol, XLogP of 11.84, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163819737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).