(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one

C20H25NO4 — CID 162907656

IUPAC(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21
InChIInChI=1S/C20H25NO4/c1-19(2)12-9-10-20(3,24)17(22)14(12)15-16(25-19)11-7-5-6-8-13(11)21(4)18(15)23/h5-8,12,14,17,22,24H,9-10H2,1-4H3/t12-,14-,17+,20-/m1/s1
InChIKeyZEHIXFMWFRDDON-MZWCALOPSA-N
MW343.42 g/mol
LogP2.32
Rot. Bonds

About (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one

(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one (PubChem CID 162907656) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one.

Molecular Properties

Compound Name(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
PubChem CID162907656
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one
SMILESCn1c(=O)c2c(c3ccccc31)OC(C)(C)[C@@H]1CC[C@@](C)(O)[C@@H](O)[C@@H]21
InChIInChI=1S/C20H25NO4/c1-19(2)12-9-10-20(3,24)17(22)14(12)15-16(25-19)11-7-5-6-8-13(11)21(4)18(15)23/h5-8,12,14,17,22,24H,9-10H2,1-4H3/t12-,14-,17+,20-/m1/s1
InChIKeyZEHIXFMWFRDDON-MZWCALOPSA-N
XLogP2.32
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one?
The IUPAC name of (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one (CID 162907656) is (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one.
What is the SMILES notation for (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one?
The canonical SMILES for (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one is Cn1c(=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-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one?
The InChIKey is ZEHIXFMWFRDDON-MZWCALOPSA-N. The full InChI is InChI=1S/C20H25NO4/c1-19(2)12-9-10-20(3,24)17(22)14(12)15-16(25-19)11-7-5-6-8-13(11)21(4)18(15)23/h5-8,12,14,17,22,24H,9-10H2,1-4H3/t12-,14-,17+,20-/m1/s1.
What are the key properties of (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one?
(6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one has a molecular weight of 343.42 g/mol, XLogP of 2.32, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R,10S,10aR)-9,10-dihydroxy-6,6,9,12-tetramethyl-7,8,10,10a-tetrahydro-6aH-isochromeno[4,3-c]quinolin-11-one is sourced from PubChem (CID 162907656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).