(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol

C17H14O5 — CID 162886547

IUPAC(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol
SMILESCOc1cc2c3c(ccc4cc(O)c(OC)c(c43)[C@H](O)O2)c1
InChIInChI=1S/C17H14O5/c1-20-10-5-8-3-4-9-6-11(18)16(21-2)15-14(9)13(8)12(7-10)22-17(15)19/h3-7,17-19H,1-2H3/t17-/m1/s1
InChIKeyIXYXOSNVZJQGIR-QGZVFWFLSA-N
MW298.29 g/mol
LogP3.10
Rot. Bonds2

About (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol

(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol (PubChem CID 162886547) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol.

Molecular Properties

Compound Name(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol
PubChem CID162886547
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol
SMILESCOc1cc2c3c(ccc4cc(O)c(OC)c(c43)[C@H](O)O2)c1
InChIInChI=1S/C17H14O5/c1-20-10-5-8-3-4-9-6-11(18)16(21-2)15-14(9)13(8)12(7-10)22-17(15)19/h3-7,17-19H,1-2H3/t17-/m1/s1
InChIKeyIXYXOSNVZJQGIR-QGZVFWFLSA-N
XLogP3.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol?
The IUPAC name of (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol (CID 162886547) is (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol.
What is the SMILES notation for (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol?
The canonical SMILES for (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol is COc1cc2c3c(ccc4cc(O)c(OC)c(c43)[C@H](O)O2)c1.
What is the InChIKey of (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol?
The InChIKey is IXYXOSNVZJQGIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-10-5-8-3-4-9-6-11(18)16(21-2)15-14(9)13(8)12(7-10)22-17(15)19/h3-7,17-19H,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol?
(3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol has a molecular weight of 298.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,13-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,9,11,13-heptaene-3,6-diol is sourced from PubChem (CID 162886547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).