(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione

C16H24N2O3 — CID 12682591

IUPAC(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione
SMILESC[C@@H]1CC[C@H]2[C@H](C1)c1c(n(C)c(=O)n(C)c1=O)OC2(C)C
InChIInChI=1S/C16H24N2O3/c1-9-6-7-11-10(8-9)12-13(19)17(4)15(20)18(5)14(12)21-16(11,2)3/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyJTDKVDHTJCNREV-VWYCJHECSA-N
MW292.38 g/mol
LogP1.77
Rot. Bonds

About (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione

(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione (PubChem CID 12682591) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione
PubChem CID12682591
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione
SMILESC[C@@H]1CC[C@H]2[C@H](C1)c1c(n(C)c(=O)n(C)c1=O)OC2(C)C
InChIInChI=1S/C16H24N2O3/c1-9-6-7-11-10(8-9)12-13(19)17(4)15(20)18(5)14(12)21-16(11,2)3/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1
InChIKeyJTDKVDHTJCNREV-VWYCJHECSA-N
XLogP1.77
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione with MolForge

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Related Compounds

(6aR,10aR)-3,6,6,9-tetramethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 175224413
(6aR,9R,10aR)-1-hydroxy-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene-2-carboxylic acid
CID 110144355
(6aR,9S,10aR)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydronaphtho[1,2-c]isochromene-11,12-dione
CID 155387871
(2R,10R,12S)-2-(2-hydroxyethyl)-5,7,13,13-tetramethyl-3-oxa-5,7-diazatetracyclo[10.1.1.02,10.04,9]tetradec-4(9)-ene-6,8-dione
CID 134695136
1,1',3,3'-tetramethyl-5'-(4-nitrophenyl)spiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262096
(6aR,9S,10aS)-3-(2-cyclohexylpropan-2-yl)-6,6,9-trimethyl-6a,7,8,9,10,10a-hexahydro-4H-isochromeno[3,4-b]pyridin-1-one
CID 66773627
(4S,4aS,6R,8aS)-N,1,1,6-tetramethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxamide
CID 101109651
5'-(4-methoxyphenyl)-1,1',3,3'-tetramethylspiro[1,3-diazinane-5,6'-5H-furo[2,3-d]pyrimidine]-2',4,4',6-tetrone
CID 102262091
(6aS,9S,10aS)-6,6,9-trimethyl-3-[(E)-2-phenylethenyl]-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-ol
CID 10089121
6-(hydroxymethyl)-1,3,6-trimethyl-5H-furo[2,3-d]pyrimidine-2,4-dione
CID 10513409
methyl (4S,4aS,6S,8aR)-1,1,6-trimethyl-3-oxo-4a,5,6,7,8,8a-hexahydro-4H-isochromene-4-carboxylate
CID 1426622
(6aR,9R,10aR)-1-[2-[[(6aR,9R,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromene
CID 172870056

Frequently Asked Questions

What is the IUPAC name of (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione?
The IUPAC name of (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione (CID 12682591) is (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione.
What is the SMILES notation for (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione?
The canonical SMILES for (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione is C[C@@H]1CC[C@H]2[C@H](C1)c1c(n(C)c(=O)n(C)c1=O)OC2(C)C.
What is the InChIKey of (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione?
The InChIKey is JTDKVDHTJCNREV-VWYCJHECSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-9-6-7-11-10(8-9)12-13(19)17(4)15(20)18(5)14(12)21-16(11,2)3/h9-11H,6-8H2,1-5H3/t9-,10+,11+/m1/s1.
What are the key properties of (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione?
(6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione has a molecular weight of 292.38 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9R,10aS)-2,4,6,6,9-pentamethyl-6a,7,8,9,10,10a-hexahydroisochromeno[3,4-d]pyrimidine-1,3-dione is sourced from PubChem (CID 12682591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).