6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one

C16H10O5 — CID 11737608

IUPAC6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
SMILESCOc1c(O)cc2c(=O)oc3cc(O)cc4ccc1c2c43
InChIInChI=1S/C16H10O5/c1-20-15-9-3-2-7-4-8(17)5-12-13(7)14(9)10(6-11(15)18)16(19)21-12/h2-6,17-18H,1H3
InChIKeyFHMVNGNRHMPWOI-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.96
Rot. Bonds1

About 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one

6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one (PubChem CID 11737608) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one.

Molecular Properties

Compound Name6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
PubChem CID11737608
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one
SMILESCOc1c(O)cc2c(=O)oc3cc(O)cc4ccc1c2c43
InChIInChI=1S/C16H10O5/c1-20-15-9-3-2-7-4-8(17)5-12-13(7)14(9)10(6-11(15)18)16(19)21-12/h2-6,17-18H,1H3
InChIKeyFHMVNGNRHMPWOI-UHFFFAOYSA-N
XLogP2.96
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one with MolForge

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Related Compounds

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CID 163073000
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CID 162928930
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1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
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Frequently Asked Questions

What is the IUPAC name of 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one?
The IUPAC name of 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one (CID 11737608) is 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one.
What is the SMILES notation for 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one?
The canonical SMILES for 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one is COc1c(O)cc2c(=O)oc3cc(O)cc4ccc1c2c43.
What is the InChIKey of 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one?
The InChIKey is FHMVNGNRHMPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c1-20-15-9-3-2-7-4-8(17)5-12-13(7)14(9)10(6-11(15)18)16(19)21-12/h2-6,17-18H,1H3.
What are the key properties of 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one?
6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one has a molecular weight of 282.25 g/mol, XLogP of 2.96, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-dihydroxy-7-methoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),9,11,13-heptaen-3-one is sourced from PubChem (CID 11737608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).