methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate

C23H30O6 — CID 162921529

IUPACmethyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate
SMILESCCC[C@H](CC(=O)OC)c1c2c(c(O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C23H30O6/c1-7-8-14(11-16(24)27-6)17-21-15(9-10-23(4,5)29-21)20(26)18-19(25)12(2)13(3)28-22(17)18/h9-10,12-14,26H,7-8,11H2,1-6H3/t12-,13-,14-/m1/s1
InChIKeyJDIQSGWDOULBFU-MGPQQGTHSA-N
MW402.49 g/mol
LogP4.62
Rot. Bonds5

About methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate

methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate (PubChem CID 162921529) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate
PubChem CID162921529
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Namemethyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate
SMILESCCC[C@H](CC(=O)OC)c1c2c(c(O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2
InChIInChI=1S/C23H30O6/c1-7-8-14(11-16(24)27-6)17-21-15(9-10-23(4,5)29-21)20(26)18-19(25)12(2)13(3)28-22(17)18/h9-10,12-14,26H,7-8,11H2,1-6H3/t12-,13-,14-/m1/s1
InChIKeyJDIQSGWDOULBFU-MGPQQGTHSA-N
XLogP4.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate?
The IUPAC name of methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate (CID 162921529) is methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate.
What is the SMILES notation for methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate?
The canonical SMILES for methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate is CCC[C@H](CC(=O)OC)c1c2c(c(O)c3c1O[C@H](C)[C@@H](C)C3=O)C=CC(C)(C)O2.
What is the InChIKey of methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate?
The InChIKey is JDIQSGWDOULBFU-MGPQQGTHSA-N. The full InChI is InChI=1S/C23H30O6/c1-7-8-14(11-16(24)27-6)17-21-15(9-10-23(4,5)29-21)20(26)18-19(25)12(2)13(3)28-22(17)18/h9-10,12-14,26H,7-8,11H2,1-6H3/t12-,13-,14-/m1/s1.
What are the key properties of methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate?
methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate has a molecular weight of 402.49 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(7R,8R)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoate is sourced from PubChem (CID 162921529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).