(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one

C19H20O4 — CID 163193433

IUPAC(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
SMILESC[C@@H]1Oc2c(c3c(c4oc(=O)ccc24)C=CC(C)(C)O3)C1(C)C
InChIInChI=1S/C19H20O4/c1-10-19(4,5)14-16(21-10)11-6-7-13(20)22-15(11)12-8-9-18(2,3)23-17(12)14/h6-10H,1-5H3/t10-/m0/s1
InChIKeyXJGSKSKCCPKGNZ-JTQLQIEISA-N
MW312.37 g/mol
LogP4.04
Rot. Bonds

About (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one

(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one (PubChem CID 163193433) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one.

Molecular Properties

Compound Name(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
PubChem CID163193433
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
SMILESC[C@@H]1Oc2c(c3c(c4oc(=O)ccc24)C=CC(C)(C)O3)C1(C)C
InChIInChI=1S/C19H20O4/c1-10-19(4,5)14-16(21-10)11-6-7-13(20)22-15(11)12-8-9-18(2,3)23-17(12)14/h6-10H,1-5H3/t10-/m0/s1
InChIKeyXJGSKSKCCPKGNZ-JTQLQIEISA-N
XLogP4.04
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one with MolForge

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Related Compounds

4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 15108310
(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate
CID 163039342
8,8-dimethyl-4-propan-2-ylpyrano[2,3-f]chromen-2-one
CID 10825913
6-ethoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
CID 171357519
2,2-dimethylpyrano[2,3-f]chromen-8-one
CID 53493306
2,2,7-trimethylpyrano[3,2-c]chromen-5-one
CID 13045727
(16R,17R,18R)-18-methoxy-6,10,10,16,17-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-one
CID 508025
6-[2-(dimethylamino)ethoxy]-8,8-dimethylpyrano[2,3-f]chromen-2-one
CID 155552023
12-hydroxy-6,10,11,16,16-pentamethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaen-4-one
CID 78187647
(16S,17S)-10,10,16,17-tetramethyl-6-propan-2-yl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaene-4,18-dione
CID 511352
6-[2-(diethylamino)ethoxy]-8,8-dimethylpyrano[2,3-f]chromen-2-one
CID 155531492
2-ethyl-8,8-dimethylpyrano[2,3-f]chromen-4-one
CID 11357304

Frequently Asked Questions

What is the IUPAC name of (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one?
The IUPAC name of (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one (CID 163193433) is (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one.
What is the SMILES notation for (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one?
The canonical SMILES for (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one is C[C@@H]1Oc2c(c3c(c4oc(=O)ccc24)C=CC(C)(C)O3)C1(C)C.
What is the InChIKey of (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one?
The InChIKey is XJGSKSKCCPKGNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20O4/c1-10-19(4,5)14-16(21-10)11-6-7-13(20)22-15(11)12-8-9-18(2,3)23-17(12)14/h6-10H,1-5H3/t10-/m0/s1.
What are the key properties of (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one?
(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one has a molecular weight of 312.37 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one is sourced from PubChem (CID 163193433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).