4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one

C18H18O6 — CID 122397322

IUPAC4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
SMILESCOc1cc(C)c2c3c(c(O)c4c2c1OC4=O)C(C)(C)C(C)(O)O3
InChIInChI=1S/C18H18O6/c1-7-6-8(22-5)14-10-9(7)15-12(13(19)11(10)16(20)23-14)17(2,3)18(4,21)24-15/h6,19,21H,1-5H3
InChIKeyUMPNEPMXVGZSAN-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.77
Rot. Bonds1

About 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one

4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one (PubChem CID 122397322) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one.

Molecular Properties

Compound Name4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
PubChem CID122397322
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one
SMILESCOc1cc(C)c2c3c(c(O)c4c2c1OC4=O)C(C)(C)C(C)(O)O3
InChIInChI=1S/C18H18O6/c1-7-6-8(22-5)14-10-9(7)15-12(13(19)11(10)16(20)23-14)17(2,3)18(4,21)24-15/h6,19,21H,1-5H3
InChIKeyUMPNEPMXVGZSAN-UHFFFAOYSA-N
XLogP2.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The IUPAC name of 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one (CID 122397322) is 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one.
What is the SMILES notation for 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The canonical SMILES for 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one is COc1cc(C)c2c3c(c(O)c4c2c1OC4=O)C(C)(C)C(C)(O)O3.
What is the InChIKey of 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
The InChIKey is UMPNEPMXVGZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-7-6-8(22-5)14-10-9(7)15-12(13(19)11(10)16(20)23-14)17(2,3)18(4,21)24-15/h6,19,21H,1-5H3.
What are the key properties of 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one?
4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one has a molecular weight of 330.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-12-methoxy-4,5,5,14-tetramethyl-3,10-dioxatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),7,11,13-pentaen-9-one is sourced from PubChem (CID 122397322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).