(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid

C22H30O7 — CID 163004685

IUPAC(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid
SMILESCC[C@@H](C)C(=O)O[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C22H30O7/c1-7-12(2)19(25)29-22(6,20(26)27)16-11-21(5)13(3)18(28-14(4)23)9-8-15(21)10-17(16)24/h10-13,18H,7-9H2,1-6H3,(H,26,27)/t12-,13+,18+,21-,22-/m1/s1
InChIKeyDSNWNSUDTKYKHT-GJNYGTNHSA-N
MW406.48 g/mol
LogP3.22
Rot. Bonds6

About (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid

(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid (PubChem CID 163004685) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid
PubChem CID163004685
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid
SMILESCC[C@@H](C)C(=O)O[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C22H30O7/c1-7-12(2)19(25)29-22(6,20(26)27)16-11-21(5)13(3)18(28-14(4)23)9-8-15(21)10-17(16)24/h10-13,18H,7-9H2,1-6H3,(H,26,27)/t12-,13+,18+,21-,22-/m1/s1
InChIKeyDSNWNSUDTKYKHT-GJNYGTNHSA-N
XLogP3.22
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Petasitin
CID 12314130
Xylarenone F
CID 76321673
Xylarenone G
CID 76321674
(4S,5S)-5-[(4aS,8aR)-5,5,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-2-yl]-4-hydroxy-4-propan-2-yloxolan-2-one
CID 10830575
[(1R,2S,4aR,8aR)-7-(2-hydroperoxypropan-2-yl)-1-hydroxy-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 14805273
[(3S,3aR,5aS,6S,9bR)-6-hydroxy-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-3-yl] (Z)-2-methylbut-2-enoate
CID 101713158
[(1S,4aR,5R,6S,8aR)-3-acetyl-6-acetyloxy-8a-hydroxy-4a,5-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-naphthalen-1-yl] (Z)-2-methylbut-2-enoate
CID 162926466
[(1R,8aR)-7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 5320505
Npc326229
CID 16102114
[(1S,2R,4aR,8aR)-1-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 9998025
[(1S,2R,4aR,8aR)-1-acetyloxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-6-oxo-3,4,5,8a-tetrahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10340483
2-Butenoic acid, 2-methyl-, (1R,2R,8aR)-1,2,3,4,6,8a-hexahydro-7-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-6-oxo-2-naphthalenyl ester, (2Z)-
CID 12314131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid (CID 163004685) is (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid is CC[C@@H](C)C(=O)O[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C.
What is the InChIKey of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid?
The InChIKey is DSNWNSUDTKYKHT-GJNYGTNHSA-N. The full InChI is InChI=1S/C22H30O7/c1-7-12(2)19(25)29-22(6,20(26)27)16-11-21(5)13(3)18(28-14(4)23)9-8-15(21)10-17(16)24/h10-13,18H,7-9H2,1-6H3,(H,26,27)/t12-,13+,18+,21-,22-/m1/s1.
What are the key properties of (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid?
(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-[(2R)-2-methylbutanoyl]oxypropanoic acid is sourced from PubChem (CID 163004685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).