2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid

C15H24O4 — CID 56926296

IUPAC2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid
SMILESC[C@H]1CCC[C@]2(C)C(=O)[C@H](C(O)C(=O)O)CC[C@]12C
InChIInChI=1S/C15H24O4/c1-9-5-4-7-15(3)12(17)10(11(16)13(18)19)6-8-14(9,15)2/h9-11,16H,4-8H2,1-3H3,(H,18,19)/t9-,10-,11?,14+,15+/m0/s1
InChIKeyIAEQYZWSXCQPFB-CMZIHQLMSA-N
MW268.35 g/mol
LogP2.24
Rot. Bonds2

About 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid

2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid (PubChem CID 56926296) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid
PubChem CID56926296
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid
SMILESC[C@H]1CCC[C@]2(C)C(=O)[C@H](C(O)C(=O)O)CC[C@]12C
InChIInChI=1S/C15H24O4/c1-9-5-4-7-15(3)12(17)10(11(16)13(18)19)6-8-14(9,15)2/h9-11,16H,4-8H2,1-3H3,(H,18,19)/t9-,10-,11?,14+,15+/m0/s1
InChIKeyIAEQYZWSXCQPFB-CMZIHQLMSA-N
XLogP2.24
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid (CID 56926296) is 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid is C[C@H]1CCC[C@]2(C)C(=O)[C@H](C(O)C(=O)O)CC[C@]12C.
What is the InChIKey of 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid?
The InChIKey is IAEQYZWSXCQPFB-CMZIHQLMSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-5-4-7-15(3)12(17)10(11(16)13(18)19)6-8-14(9,15)2/h9-11,16H,4-8H2,1-3H3,(H,18,19)/t9-,10-,11?,14+,15+/m0/s1.
What are the key properties of 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid?
2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid has a molecular weight of 268.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 56926296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).