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

C20H16O4 — CID 71456630

IUPAC(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CCC3=O
InChIInChI=1S/C20H16O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9H,2-6H2,1H3/t20-/m0/s1
InChIKeyWZAJCHCYRGUDNA-FQEVSTJZSA-N
MW320.34 g/mol
LogP3.63
Rot. Bonds

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

(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione (PubChem CID 71456630) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione.

Molecular Properties

Compound Name(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione
PubChem CID71456630
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CCC3=O
InChIInChI=1S/C20H16O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9H,2-6H2,1H3/t20-/m0/s1
InChIKeyWZAJCHCYRGUDNA-FQEVSTJZSA-N
XLogP3.63
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione?
The IUPAC name of (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione (CID 71456630) is (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione.
What is the SMILES notation for (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione?
The canonical SMILES for (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)CCC3=O.
What is the InChIKey of (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione?
The InChIKey is WZAJCHCYRGUDNA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H16O4/c1-20-6-2-3-10-9-24-19(17(10)20)18(23)13-7-11-12(8-14(13)20)16(22)5-4-15(11)21/h7-9H,2-6H2,1H3/t20-/m0/s1.
What are the key properties of (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione?
(1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione has a molecular weight of 320.34 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,9,13(20),15-pentaene-5,8,12-trione is sourced from PubChem (CID 71456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).