2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid

C16H26O4 — CID 166448831

IUPAC2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid
SMILESCOC[C@]1(C)C(C)C(=O)C[C@]2(CC(=O)O)C1CC[C@H]2C
InChIInChI=1S/C16H26O4/c1-10-5-6-13-15(3,9-20-4)11(2)12(17)7-16(10,13)8-14(18)19/h10-11,13H,5-9H2,1-4H3,(H,18,19)/t10-,11?,13?,15-,16-/m1/s1
InChIKeyWOUMCBGGQRSPEO-NIUQKNMWSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds4

About 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid

2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid (PubChem CID 166448831) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid
PubChem CID166448831
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid
SMILESCOC[C@]1(C)C(C)C(=O)C[C@]2(CC(=O)O)C1CC[C@H]2C
InChIInChI=1S/C16H26O4/c1-10-5-6-13-15(3,9-20-4)11(2)12(17)7-16(10,13)8-14(18)19/h10-11,13H,5-9H2,1-4H3,(H,18,19)/t10-,11?,13?,15-,16-/m1/s1
InChIKeyWOUMCBGGQRSPEO-NIUQKNMWSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid?
The IUPAC name of 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) is 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid.
What is the SMILES notation for 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid?
The canonical SMILES for 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid is COC[C@]1(C)C(C)C(=O)C[C@]2(CC(=O)O)C1CC[C@H]2C.
What is the InChIKey of 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid?
The InChIKey is WOUMCBGGQRSPEO-NIUQKNMWSA-N. The full InChI is InChI=1S/C16H26O4/c1-10-5-6-13-15(3,9-20-4)11(2)12(17)7-16(10,13)8-14(18)19/h10-11,13H,5-9H2,1-4H3,(H,18,19)/t10-,11?,13?,15-,16-/m1/s1.
What are the key properties of 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid?
2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,3aR,7S)-7-(methoxymethyl)-3,6,7-trimethyl-5-oxo-1,2,3,4,6,7a-hexahydroinden-3a-yl]acetic acid is sourced from PubChem (CID 166448831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).