2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

C16H26O5 — CID 139124867

IUPAC2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESCOC[C@@]1(C)[C@@H]2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H26O5/c1-10-5-6-11-14(2,9-21-4)15(3,20)12(17)7-16(10,11)8-13(18)19/h10-11,20H,5-9H2,1-4H3,(H,18,19)/t10-,11+,14+,15+,16-/m1/s1
InChIKeyHRDKFATVIAWPPN-GVNCQOTDSA-N
MW298.38 g/mol
LogP1.87
Rot. Bonds4

About 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid

2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (PubChem CID 139124867) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
PubChem CID139124867
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
SMILESCOC[C@@]1(C)[C@@H]2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)[C@]1(C)O
InChIInChI=1S/C16H26O5/c1-10-5-6-11-14(2,9-21-4)15(3,20)12(17)7-16(10,11)8-13(18)19/h10-11,20H,5-9H2,1-4H3,(H,18,19)/t10-,11+,14+,15+,16-/m1/s1
InChIKeyHRDKFATVIAWPPN-GVNCQOTDSA-N
XLogP1.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid with MolForge

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Related Compounds

5,13-Dihydroxy-2,6,13-trimethyl-8-oxatricyclo[4.4.3.01,5]tridecane-9,12-dione
CID 72952488
2-[(3R,3aR,7R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
CID 134957280
(1S*,2S*,6S*)-2-Methoxycarbonyl-1-hydroxy-6-methylbicyclo[4.3.0]-nonan-7-one
CID 145864074
2-[(3R,3aR,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
CID 166448820
2-[(3R,3aR)-3,6,7,7-tetramethyl-5-oxo-6-trimethylsilyloxy-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid
CID 166448824
2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid
CID 166448831
3-((1r,3As,4s,7ar)-1-((s)-1-hydroxypropan-2-yl)-7a-methyl-5-oxooctahydro-1h-inden-4-yl) propanoic acid
CID 172907269
3-[(4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-4-yl]propanoic acid
CID 9900419
3-[3,5-dihydroxy-3-(2-hydroxyacetyl)-3a,6-dimethyl-7-oxo-2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 25255287
2-[(1R,3aR,5R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid
CID 67608995
(2R)-2-[(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-acetyloxy-2-methylcyclohexane-1-carboxylic acid
CID 67609966
2-[(1R,3aR,5R,7aR)-7a-methyl-1-(6-methylheptan-2-yl)-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carboxylic acid
CID 68009265

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The IUPAC name of 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid (CID 139124867) is 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is COC[C@@]1(C)[C@@H]2CC[C@@H](C)[C@]2(CC(=O)O)CC(=O)[C@]1(C)O.
What is the InChIKey of 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
The InChIKey is HRDKFATVIAWPPN-GVNCQOTDSA-N. The full InChI is InChI=1S/C16H26O5/c1-10-5-6-11-14(2,9-21-4)15(3,20)12(17)7-16(10,11)8-13(18)19/h10-11,20H,5-9H2,1-4H3,(H,18,19)/t10-,11+,14+,15+,16-/m1/s1.
What are the key properties of 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid?
2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid has a molecular weight of 298.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,6R,7R,7aR)-6-hydroxy-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-2,3,4,7a-tetrahydro-1H-inden-3a-yl]acetic acid is sourced from PubChem (CID 139124867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).