6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one

C19H10O4 — CID 16664788

IUPAC6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=C1c2c(oc3cc(O)c(O)cc23)-c2cccc3cccc1c23
InChIInChI=1S/C19H10O4/c20-13-7-12-15(8-14(13)21)23-19-11-6-2-4-9-3-1-5-10(16(9)11)18(22)17(12)19/h1-8,20-21H
InChIKeyVFKSMESKAIQKBL-UHFFFAOYSA-N
MW302.29 g/mol
LogP4.21
Rot. Bonds

About 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one

6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one (PubChem CID 16664788) has the molecular formula C19H10O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one.

Molecular Properties

Compound Name6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one
PubChem CID16664788
Molecular FormulaC19H10O4
Molecular Weight302.29 g/mol
Exact Mass302.06
IUPAC Name6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one
SMILESO=C1c2c(oc3cc(O)c(O)cc23)-c2cccc3cccc1c23
InChIInChI=1S/C19H10O4/c20-13-7-12-15(8-14(13)21)23-19-11-6-2-4-9-3-1-5-10(16(9)11)18(22)17(12)19/h1-8,20-21H
InChIKeyVFKSMESKAIQKBL-UHFFFAOYSA-N
XLogP4.21
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one?
The IUPAC name of 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one (CID 16664788) is 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one.
What is the SMILES notation for 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one?
The canonical SMILES for 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one is O=C1c2c(oc3cc(O)c(O)cc23)-c2cccc3cccc1c23.
What is the InChIKey of 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one?
The InChIKey is VFKSMESKAIQKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10O4/c20-13-7-12-15(8-14(13)21)23-19-11-6-2-4-9-3-1-5-10(16(9)11)18(22)17(12)19/h1-8,20-21H.
What are the key properties of 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one?
6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one has a molecular weight of 302.29 g/mol, XLogP of 4.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-3-oxapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2(10),4,6,8,12,14,16(20),17-nonaen-11-one is sourced from PubChem (CID 16664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).