(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione

C20H14O6 — CID 163036541

IUPAC(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
SMILESO=C1C[C@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@@H]1C3=O
InChIInChI=1S/C20H14O6/c21-8-3-1-6-7-2-4-9(22)16-13(7)17(19-20(26-19)18(16)25)15-11(24)5-10(23)14(8)12(6)15/h1-4,11,15,17,19-22,24H,5H2/t11-,15-,17-,19+,20+/m0/s1
InChIKeyJHMQRCUWXPACCR-WBCQHXHDSA-N
MW350.33 g/mol
LogP1.86
Rot. Bonds

About (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione

(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione (PubChem CID 163036541) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione.

Molecular Properties

Compound Name(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
PubChem CID163036541
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione
SMILESO=C1C[C@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@@H]1C3=O
InChIInChI=1S/C20H14O6/c21-8-3-1-6-7-2-4-9(22)16-13(7)17(19-20(26-19)18(16)25)15-11(24)5-10(23)14(8)12(6)15/h1-4,11,15,17,19-22,24H,5H2/t11-,15-,17-,19+,20+/m0/s1
InChIKeyJHMQRCUWXPACCR-WBCQHXHDSA-N
XLogP1.86
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione with MolForge

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CID 11233399
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8-hydroxy-2-methoxy-2,3-dihydronaphthalene-1,4-dione
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Frequently Asked Questions

What is the IUPAC name of (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione?
The IUPAC name of (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione (CID 163036541) is (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione.
What is the SMILES notation for (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione?
The canonical SMILES for (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione is O=C1C[C@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@@H]1C3=O.
What is the InChIKey of (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione?
The InChIKey is JHMQRCUWXPACCR-WBCQHXHDSA-N. The full InChI is InChI=1S/C20H14O6/c21-8-3-1-6-7-2-4-9(22)16-13(7)17(19-20(26-19)18(16)25)15-11(24)5-10(23)14(8)12(6)15/h1-4,11,15,17,19-22,24H,5H2/t11-,15-,17-,19+,20+/m0/s1.
What are the key properties of (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione?
(9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione has a molecular weight of 350.33 g/mol, XLogP of 1.86, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11R,12R,14S)-5,9,17-trihydroxy-13-oxahexacyclo[9.8.1.12,6.012,14.016,20.010,21]henicosa-1(20),2(21),3,5,16,18-hexaene-7,15-dione is sourced from PubChem (CID 163036541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).