(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol

C18H12O3 — CID 10516581

IUPAC(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol
SMILESO[C@@H]1[C@@H](O)c2ccc3ccc4cccc5c4c3c2[C@]52O[C@@H]12
InChIInChI=1S/C18H12O3/c19-15-10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18(11)17(21-18)16(15)20/h1-7,15-17,19-20H/t15-,16+,17-,18+/m0/s1
InChIKeyWYKYLTFPDQSTEC-XWTMOSNGSA-N
MW276.29 g/mol
LogP2.36
Rot. Bonds

About (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol

(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol (PubChem CID 10516581) has the molecular formula C18H12O3 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol.

Molecular Properties

Compound Name(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol
PubChem CID10516581
Molecular FormulaC18H12O3
Molecular Weight276.29 g/mol
Exact Mass276.08
IUPAC Name(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol
SMILESO[C@@H]1[C@@H](O)c2ccc3ccc4cccc5c4c3c2[C@]52O[C@@H]12
InChIInChI=1S/C18H12O3/c19-15-10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18(11)17(21-18)16(15)20/h1-7,15-17,19-20H/t15-,16+,17-,18+/m0/s1
InChIKeyWYKYLTFPDQSTEC-XWTMOSNGSA-N
XLogP2.36
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol?
The IUPAC name of (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol (CID 10516581) is (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol.
What is the SMILES notation for (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol?
The canonical SMILES for (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol is O[C@@H]1[C@@H](O)c2ccc3ccc4cccc5c4c3c2[C@]52O[C@@H]12.
What is the InChIKey of (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol?
The InChIKey is WYKYLTFPDQSTEC-XWTMOSNGSA-N. The full InChI is InChI=1S/C18H12O3/c19-15-10-7-6-9-5-4-8-2-1-3-11-12(8)13(9)14(10)18(11)17(21-18)16(15)20/h1-7,15-17,19-20H/t15-,16+,17-,18+/m0/s1.
What are the key properties of (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol?
(3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol has a molecular weight of 276.29 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7S)-4-oxahexacyclo[9.8.0.02,8.03,5.03,18.014,19]nonadeca-1(11),2(8),9,12,14(19),15,17-heptaene-6,7-diol is sourced from PubChem (CID 10516581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).