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

C18H24O6 — CID 163190554

IUPAC(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid
SMILESCO[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C18H24O6/c1-10-15(24-11(2)19)7-6-12-8-14(20)13(9-17(10,12)3)18(4,23-5)16(21)22/h8-10,15H,6-7H2,1-5H3,(H,21,22)/t10-,15-,17+,18+/m0/s1
InChIKeyRDRVOBNXHXPXJL-XNHCUKIZSA-N
MW336.38 g/mol
LogP2.28
Rot. Bonds4

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

(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid (PubChem CID 163190554) has the molecular formula C18H24O6 and a molecular weight of 336.38 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-methoxypropanoic 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-methoxypropanoic acid
PubChem CID163190554
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid
SMILESCO[C@@](C)(C(=O)O)C1=C[C@@]2(C)C(=CC1=O)CC[C@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C18H24O6/c1-10-15(24-11(2)19)7-6-12-8-14(20)13(9-17(10,12)3)18(4,23-5)16(21)22/h8-10,15H,6-7H2,1-5H3,(H,21,22)/t10-,15-,17+,18+/m0/s1
InChIKeyRDRVOBNXHXPXJL-XNHCUKIZSA-N
XLogP2.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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-methoxypropanoic 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-methoxypropanoic acid (CID 163190554) is (2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic 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-methoxypropanoic 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-methoxypropanoic acid is CO[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-methoxypropanoic acid?
The InChIKey is RDRVOBNXHXPXJL-XNHCUKIZSA-N. The full InChI is InChI=1S/C18H24O6/c1-10-15(24-11(2)19)7-6-12-8-14(20)13(9-17(10,12)3)18(4,23-5)16(21)22/h8-10,15H,6-7H2,1-5H3,(H,21,22)/t10-,15-,17+,18+/m0/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-methoxypropanoic acid?
(2R)-2-[(7S,8R,8aR)-7-acetyloxy-8,8a-dimethyl-3-oxo-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methoxypropanoic acid has a molecular weight of 336.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-methoxypropanoic acid is sourced from PubChem (CID 163190554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).