(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione

C21H16O5 — CID 11791995

IUPAC(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
SMILESCOC1=CC(=O)c2cc3c(cc2C1=O)[C@]1(C)CCCc2coc(c21)C3=O
InChIInChI=1S/C21H16O5/c1-21-5-3-4-10-9-26-20(17(10)21)19(24)13-6-11-12(7-14(13)21)18(23)16(25-2)8-15(11)22/h6-9H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyRXKXFLSPTKPVON-NRFANRHFSA-N
MW348.35 g/mol
LogP3.38
Rot. Bonds1

About (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione

(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione (PubChem CID 11791995) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione.

Molecular Properties

Compound Name(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
PubChem CID11791995
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
SMILESCOC1=CC(=O)c2cc3c(cc2C1=O)[C@]1(C)CCCc2coc(c21)C3=O
InChIInChI=1S/C21H16O5/c1-21-5-3-4-10-9-26-20(17(10)21)19(24)13-6-11-12(7-14(13)21)18(23)16(25-2)8-15(11)22/h6-9H,3-5H2,1-2H3/t21-/m0/s1
InChIKeyRXKXFLSPTKPVON-NRFANRHFSA-N
XLogP3.38
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The IUPAC name of (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione (CID 11791995) is (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione.
What is the SMILES notation for (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The canonical SMILES for (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione is COC1=CC(=O)c2cc3c(cc2C1=O)[C@]1(C)CCCc2coc(c21)C3=O.
What is the InChIKey of (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The InChIKey is RXKXFLSPTKPVON-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16O5/c1-21-5-3-4-10-9-26-20(17(10)21)19(24)13-6-11-12(7-14(13)21)18(23)16(25-2)8-15(11)22/h6-9H,3-5H2,1-2H3/t21-/m0/s1.
What are the key properties of (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
(1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione has a molecular weight of 348.35 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione is sourced from PubChem (CID 11791995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).