(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione

C21H22O5 — CID 127052126

IUPAC(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione
SMILESC[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5C1CC[C@@]25[C@@H]34
InChIInChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10?,11-,12+,17-,18-,19-,21-/m1/s1
InChIKeyQCPDBEXGCHOIDE-NQRIHCNCSA-N
MW354.40 g/mol
LogP2.00
Rot. Bonds

About (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione

(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione (PubChem CID 127052126) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione.

Molecular Properties

Compound Name(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione
PubChem CID127052126
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Name(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione
SMILESC[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5C1CC[C@@]25[C@@H]34
InChIInChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10?,11-,12+,17-,18-,19-,21-/m1/s1
InChIKeyQCPDBEXGCHOIDE-NQRIHCNCSA-N
XLogP2.00
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione?
The IUPAC name of (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione (CID 127052126) is (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione.
What is the SMILES notation for (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione?
The canonical SMILES for (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione is C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@H]3OC(=O)[C@@H]4CC[C@H]5C1CC[C@@]25[C@@H]34.
What is the InChIKey of (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione?
The InChIKey is QCPDBEXGCHOIDE-NQRIHCNCSA-N. The full InChI is InChI=1S/C21H22O5/c1-9-8-25-19-16-14(23)5-4-13(22)15(16)18-17-11(20(24)26-18)2-3-12-10(9)6-7-21(12,17)19/h4-5,9-12,17-19H,2-3,6-8H2,1H3/t9-,10?,11-,12+,17-,18-,19-,21-/m1/s1.
What are the key properties of (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione?
(1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione has a molecular weight of 354.40 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,15S,18R,21S,22S)-5-methyl-7,16-dioxahexacyclo[13.6.1.01,8.04,21.09,14.018,22]docosa-9(14),11-diene-10,13,17-trione is sourced from PubChem (CID 127052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).