2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate

C30H26O6-2 — CID 154619553

IUPAC2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate
SMILESCC1(C)Oc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5OC(C)(C)O7)C4[O-])c(c23)O1
InChIInChI=1S/C30H26O6/c1-29(2)33-19-9-5-7-15-11-13-17(27(35-29)21(15)19)23-25(31)24(26(23)32)18-14-12-16-8-6-10-20-22(16)28(18)36-30(3,4)34-20/h5-14,23-26H,1-4H3/q-2
InChIKeyVNOOLUVXKLTQGV-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.35
Rot. Bonds2

About 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate

2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate (PubChem CID 154619553) has the molecular formula C30H26O6-2 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate.

Molecular Properties

Compound Name2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate
PubChem CID154619553
Molecular FormulaC30H26O6-2
Molecular Weight482.53 g/mol
Exact Mass482.17
IUPAC Name2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate
SMILESCC1(C)Oc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5OC(C)(C)O7)C4[O-])c(c23)O1
InChIInChI=1S/C30H26O6/c1-29(2)33-19-9-5-7-15-11-13-17(27(35-29)21(15)19)23-25(31)24(26(23)32)18-14-12-16-8-6-10-20-22(16)28(18)36-30(3,4)34-20/h5-14,23-26H,1-4H3/q-2
InChIKeyVNOOLUVXKLTQGV-UHFFFAOYSA-N
XLogP4.35
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate with MolForge

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Related Compounds

2,4-bis(2,2-diformyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 59171464
(2,2-dimethyl-1,3-benzodioxol-4-yl) acetate
CID 91551144
CID 132600298
CID 132600298
2,4-bis(2,2-dicyclohexyl-1,3-dihydroperimidin-4-yl)cyclobutane-1,3-diolate
CID 58828066
2,2-dimethyl-N-(4-methylphenyl)-1,3-benzodioxol-4-amine
CID 121332944
1,3-benzodioxole;2,2-dimethyl-1,3-benzodioxole
CID 21273269
12-methoxy-12-oxido-11,13-dioxa-12-phosphoniatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaene
CID 101178463
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
(4'R,4'aS,8'S,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 139583207
(4'S,4'aS,8'R,8'aR)-4',8'-dihydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,5'-4,4a,8,8a-tetrahydronaphthalene]-1'-one
CID 163065359
2,4-bis[4,10-bis(dimethylamino)anthracen-1-yl]cyclobutane-1,3-diolate
CID 154619543
CID 132937020
CID 132937020

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate?
The IUPAC name of 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate (CID 154619553) is 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate.
What is the SMILES notation for 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate?
The canonical SMILES for 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate is CC1(C)Oc2cccc3ccc(C4C([O-])C(c5ccc6cccc7c6c5OC(C)(C)O7)C4[O-])c(c23)O1.
What is the InChIKey of 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate?
The InChIKey is VNOOLUVXKLTQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26O6/c1-29(2)33-19-9-5-7-15-11-13-17(27(35-29)21(15)19)23-25(31)24(26(23)32)18-14-12-16-8-6-10-20-22(16)28(18)36-30(3,4)34-20/h5-14,23-26H,1-4H3/q-2.
What are the key properties of 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate?
2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate has a molecular weight of 482.53 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,3-dimethyl-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)cyclobutane-1,3-diolate is sourced from PubChem (CID 154619553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).