9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione

C18H18O7 — CID 19000588

IUPAC9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
SMILESCOC1=C(OC)C(=O)c2c(cc(O)c3c2CC2OC(C)(C)OC32)C1=O
InChIInChI=1S/C18H18O7/c1-18(2)24-10-6-7-11-8(5-9(19)12(7)15(10)25-18)13(20)16(22-3)17(23-4)14(11)21/h5,10,15,19H,6H2,1-4H3
InChIKeyITQVTMZGHRFCRG-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.02
Rot. Bonds2

About 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione

9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione (PubChem CID 19000588) has the molecular formula C18H18O7 and a molecular weight of 346.34 g/mol. Its IUPAC name is 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione.

Molecular Properties

Compound Name9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
PubChem CID19000588
Molecular FormulaC18H18O7
Molecular Weight346.34 g/mol
Exact Mass346.11
IUPAC Name9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione
SMILESCOC1=C(OC)C(=O)c2c(cc(O)c3c2CC2OC(C)(C)OC32)C1=O
InChIInChI=1S/C18H18O7/c1-18(2)24-10-6-7-11-8(5-9(19)12(7)15(10)25-18)13(20)16(22-3)17(23-4)14(11)21/h5,10,15,19H,6H2,1-4H3
InChIKeyITQVTMZGHRFCRG-UHFFFAOYSA-N
XLogP2.02
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione?
The IUPAC name of 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione (CID 19000588) is 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione.
What is the SMILES notation for 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione?
The canonical SMILES for 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione is COC1=C(OC)C(=O)c2c(cc(O)c3c2CC2OC(C)(C)OC32)C1=O.
What is the InChIKey of 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione?
The InChIKey is ITQVTMZGHRFCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O7/c1-18(2)24-10-6-7-11-8(5-9(19)12(7)15(10)25-18)13(20)16(22-3)17(23-4)14(11)21/h5,10,15,19H,6H2,1-4H3.
What are the key properties of 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione?
9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione has a molecular weight of 346.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-4,5-dimethoxy-13,13-dimethyl-12,14-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1,4,7,9-tetraene-3,6-dione is sourced from PubChem (CID 19000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).