(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione

C20H14O6 — CID 46186835

IUPAC(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
SMILESCOc1cc2c(cc1O)O[C@@H]1C3=C(OC[C@H]21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14O6/c1-24-15-6-11-12-8-25-20-16(19(12)26-14(11)7-13(15)21)17(22)9-4-2-3-5-10(9)18(20)23/h2-7,12,19,21H,8H2,1H3/t12-,19+/m1/s1
InChIKeyWCXJMDMAPOPKPX-BLVKFPJESA-N
MW350.33 g/mol
LogP2.61
Rot. Bonds1

About (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione

(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione (PubChem CID 46186835) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione.

Molecular Properties

Compound Name(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
PubChem CID46186835
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione
SMILESCOc1cc2c(cc1O)O[C@@H]1C3=C(OC[C@H]21)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H14O6/c1-24-15-6-11-12-8-25-20-16(19(12)26-14(11)7-13(15)21)17(22)9-4-2-3-5-10(9)18(20)23/h2-7,12,19,21H,8H2,1H3/t12-,19+/m1/s1
InChIKeyWCXJMDMAPOPKPX-BLVKFPJESA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The IUPAC name of (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione (CID 46186835) is (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione.
What is the SMILES notation for (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The canonical SMILES for (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione is COc1cc2c(cc1O)O[C@@H]1C3=C(OC[C@H]21)C(=O)c1ccccc1C3=O.
What is the InChIKey of (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
The InChIKey is WCXJMDMAPOPKPX-BLVKFPJESA-N. The full InChI is InChI=1S/C20H14O6/c1-24-15-6-11-12-8-25-20-16(19(12)26-14(11)7-13(15)21)17(22)9-4-2-3-5-10(9)18(20)23/h2-7,12,19,21H,8H2,1H3/t12-,19+/m1/s1.
What are the key properties of (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione?
(2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione has a molecular weight of 350.33 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10S)-6-hydroxy-7-methoxy-3,12-dioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,15,17,19-heptaene-14,21-dione is sourced from PubChem (CID 46186835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).