(1S)-6-(hydroxymethyl)-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 71453127

IUPAC(1S)-6-(hydroxymethyl)-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
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(CO)=CC3=O
InChIInChI=1S/C21H16O5/c1-21-4-2-3-10-9-26-20(17(10)21)19(25)14-6-12-13(7-15(14)21)18(24)11(8-22)5-16(12)23/h5-7,9,22H,2-4,8H2,1H3/t21-/m0/s1
InChIKeyLERQUQYJDUOXQC-NRFANRHFSA-N
MW348.35 g/mol
LogP2.76
Rot. Bonds1

About (1S)-6-(hydroxymethyl)-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-(hydroxymethyl)-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 71453127) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is (1S)-6-(hydroxymethyl)-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-(hydroxymethyl)-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 CID71453127
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name(1S)-6-(hydroxymethyl)-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
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(CO)=CC3=O
InChIInChI=1S/C21H16O5/c1-21-4-2-3-10-9-26-20(17(10)21)19(25)14-6-12-13(7-15(14)21)18(24)11(8-22)5-16(12)23/h5-7,9,22H,2-4,8H2,1H3/t21-/m0/s1
InChIKeyLERQUQYJDUOXQC-NRFANRHFSA-N
XLogP2.76
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S)-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 71453127) is (1S)-6-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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 C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C(CO)=CC3=O.
What is the InChIKey of (1S)-6-(hydroxymethyl)-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 LERQUQYJDUOXQC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H16O5/c1-21-4-2-3-10-9-26-20(17(10)21)19(25)14-6-12-13(7-15(14)21)18(24)11(8-22)5-16(12)23/h5-7,9,22H,2-4,8H2,1H3/t21-/m0/s1.
What are the key properties of (1S)-6-(hydroxymethyl)-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-(hydroxymethyl)-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 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-(hydroxymethyl)-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 71453127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).