2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane

C33H22O6 — CID 163656399

IUPAC2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
SMILESC.Cc1ccc2c(c1)C1(c3cc4c(cc3Cc3cc5c(cc31)C(=O)OC5=O)C(=O)OC4=O)c1cc(C)ccc1-2
InChIInChI=1S/C32H18O6.CH4/c1-14-3-5-18-19-6-4-15(2)8-27(19)32(26(18)7-14)24-12-22-20(28(33)37-30(22)35)10-16(24)9-17-11-21-23(13-25(17)32)31(36)38-29(21)34;/h3-8,10-13H,9H2,1-2H3;1H4
InChIKeyIQOUOZJQVKQQRW-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.83
Rot. Bonds

About 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane

2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane (PubChem CID 163656399) has the molecular formula C33H22O6 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane.

Molecular Properties

Compound Name2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
PubChem CID163656399
Molecular FormulaC33H22O6
Molecular Weight514.53 g/mol
Exact Mass514.14
IUPAC Name2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane
SMILESC.Cc1ccc2c(c1)C1(c3cc4c(cc3Cc3cc5c(cc31)C(=O)OC5=O)C(=O)OC4=O)c1cc(C)ccc1-2
InChIInChI=1S/C32H18O6.CH4/c1-14-3-5-18-19-6-4-15(2)8-27(19)32(26(18)7-14)24-12-22-20(28(33)37-30(22)35)10-16(24)9-17-11-21-23(13-25(17)32)31(36)38-29(21)34;/h3-8,10-13H,9H2,1-2H3;1H4
InChIKeyIQOUOZJQVKQQRW-UHFFFAOYSA-N
XLogP5.83
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane with MolForge

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Related Compounds

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CID 58250911
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
2,7-dimethyl-9,9-diphenylfluorene;3,6-dimethyl-9H-fluorene;2',7'-dimethyl-9,9'-spirobi[fluorene]
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2,2',3',6',7,7'-hexamethyl-9,9'-spirobi[fluorene];methane
CID 158619451
10,27-dimethylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8(13),9,11,15,19,21,23(31),25(30),26,28,32-pentadecaene
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bis(2,7-dimethyl-9H-fluorene);ethane;methane
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4,32-bis(2,5-dimethylphenyl)-14,22-dimethylnonacyclo[23.9.2.28,11.01,9.02,7.012,17.019,24.028,35.029,34]octatriaconta-2(7),3,5,8,10,12(17),13,15,19(24),20,22,25(36),26,28(35),29(34),30,32,37-octadecaene
CID 90936800
4,10-dihydro-[2]benzofuro[5,6-f][2]benzofuran-1,3,6,8-tetrone
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4,5-dimethyl-9H-fluorene;2,2'-dimethyl-9,9'-spirobi[fluorene];2',7'-dimethyl-9,9'-spirobi[fluorene];3,3'-dimethyl-9,9'-spirobi[fluorene];3,6-dimethyl-9,9'-spirobi[fluorene];ethane
CID 161481336

Frequently Asked Questions

What is the IUPAC name of 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane?
The IUPAC name of 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane (CID 163656399) is 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane.
What is the SMILES notation for 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane?
The canonical SMILES for 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane is C.Cc1ccc2c(c1)C1(c3cc4c(cc3Cc3cc5c(cc31)C(=O)OC5=O)C(=O)OC4=O)c1cc(C)ccc1-2.
What is the InChIKey of 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane?
The InChIKey is IQOUOZJQVKQQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O6.CH4/c1-14-3-5-18-19-6-4-15(2)8-27(19)32(26(18)7-14)24-12-22-20(28(33)37-30(22)35)10-16(24)9-17-11-21-23(13-25(17)32)31(36)38-29(21)34;/h3-8,10-13H,9H2,1-2H3;1H4.
What are the key properties of 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane?
2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane has a molecular weight of 514.53 g/mol, XLogP of 5.83, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-dimethylspiro[7,17-dioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-2,9'-fluorene]-6,8,16,18-tetrone;methane is sourced from PubChem (CID 163656399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).