5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one

C17H16O5 — CID 14017329

IUPAC5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
SMILESCOc1cc2c(cc1O)CC1(O)COC3=CC(=O)C=CC32C1
InChIInChI=1S/C17H16O5/c1-21-14-6-12-10(4-13(14)19)7-16(20)8-17(12)3-2-11(18)5-15(17)22-9-16/h2-6,19-20H,7-9H2,1H3
InChIKeyMRUMXAJTHTUMGP-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.37
Rot. Bonds1

About 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one

5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one (PubChem CID 14017329) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one.

Molecular Properties

Compound Name5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
PubChem CID14017329
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one
SMILESCOc1cc2c(cc1O)CC1(O)COC3=CC(=O)C=CC32C1
InChIInChI=1S/C17H16O5/c1-21-14-6-12-10(4-13(14)19)7-16(20)8-17(12)3-2-11(18)5-15(17)22-9-16/h2-6,19-20H,7-9H2,1H3
InChIKeyMRUMXAJTHTUMGP-UHFFFAOYSA-N
XLogP1.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one?
The IUPAC name of 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one (CID 14017329) is 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one.
What is the SMILES notation for 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one?
The canonical SMILES for 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one is COc1cc2c(cc1O)CC1(O)COC3=CC(=O)C=CC32C1.
What is the InChIKey of 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one?
The InChIKey is MRUMXAJTHTUMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-21-14-6-12-10(4-13(14)19)7-16(20)8-17(12)3-2-11(18)5-15(17)22-9-16/h2-6,19-20H,7-9H2,1H3.
What are the key properties of 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one?
5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one has a molecular weight of 300.31 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dihydroxy-4-methoxy-11-oxatetracyclo[7.7.1.01,12.02,7]heptadeca-2,4,6,12,15-pentaen-14-one is sourced from PubChem (CID 14017329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).