[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate

C22H27NO6 — CID 162864844

IUPAC[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate
SMILESCC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21
InChIInChI=1S/C22H27NO6/c1-12(24)28-11-23-15-8-6-5-7-13(15)18-17(20(23)26)16-14(21(2,3)29-18)9-10-22(4,27)19(16)25/h5-8,14,16,19,25,27H,9-11H2,1-4H3/t14-,16-,19+,22-/m1/s1
InChIKeyWSNJPVCNURDQDC-NBHJVPQVSA-N
MW401.46 g/mol
LogP2.30
Rot. Bonds2

About [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate

[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate (PubChem CID 162864844) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate.

Molecular Properties

Compound Name[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate
PubChem CID162864844
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate
SMILESCC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21
InChIInChI=1S/C22H27NO6/c1-12(24)28-11-23-15-8-6-5-7-13(15)18-17(20(23)26)16-14(21(2,3)29-18)9-10-22(4,27)19(16)25/h5-8,14,16,19,25,27H,9-11H2,1-4H3/t14-,16-,19+,22-/m1/s1
InChIKeyWSNJPVCNURDQDC-NBHJVPQVSA-N
XLogP2.30
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate 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 [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate?
The IUPAC name of [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate (CID 162864844) is [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate.
What is the SMILES notation for [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate?
The canonical SMILES for [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate is CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21.
What is the InChIKey of [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate?
The InChIKey is WSNJPVCNURDQDC-NBHJVPQVSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(24)28-11-23-15-8-6-5-7-13(15)18-17(20(23)26)16-14(21(2,3)29-18)9-10-22(4,27)19(16)25/h5-8,14,16,19,25,27H,9-11H2,1-4H3/t14-,16-,19+,22-/m1/s1.
What are the key properties of [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate?
[(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate has a molecular weight of 401.46 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9-trimethyl-11-oxo-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-12-yl]methyl acetate is sourced from PubChem (CID 162864844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).