2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

C19H30O5 — CID 10065744

IUPAC2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESCC(=O)[C@@]1(C)CC[C@H]2C[C@@](C)(C(=O)CO)CC[C@]2(C)[C@H]1CC(=O)O
InChIInChI=1S/C19H30O5/c1-12(21)18(3)6-5-13-10-17(2,15(22)11-20)7-8-19(13,4)14(18)9-16(23)24/h13-14,20H,5-11H2,1-4H3,(H,23,24)/t13-,14-,17-,18+,19-/m0/s1
InChIKeyHSTTXHMUHOGAOL-HLQCWHFUSA-N
MW338.44 g/mol
LogP2.84
Rot. Bonds5

About 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid

2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (PubChem CID 10065744) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
PubChem CID10065744
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
SMILESCC(=O)[C@@]1(C)CC[C@H]2C[C@@](C)(C(=O)CO)CC[C@]2(C)[C@H]1CC(=O)O
InChIInChI=1S/C19H30O5/c1-12(21)18(3)6-5-13-10-17(2,15(22)11-20)7-8-19(13,4)14(18)9-16(23)24/h13-14,20H,5-11H2,1-4H3,(H,23,24)/t13-,14-,17-,18+,19-/m0/s1
InChIKeyHSTTXHMUHOGAOL-HLQCWHFUSA-N
XLogP2.84
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid (CID 10065744) is 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is CC(=O)[C@@]1(C)CC[C@H]2C[C@@](C)(C(=O)CO)CC[C@]2(C)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
The InChIKey is HSTTXHMUHOGAOL-HLQCWHFUSA-N. The full InChI is InChI=1S/C19H30O5/c1-12(21)18(3)6-5-13-10-17(2,15(22)11-20)7-8-19(13,4)14(18)9-16(23)24/h13-14,20H,5-11H2,1-4H3,(H,23,24)/t13-,14-,17-,18+,19-/m0/s1.
What are the key properties of 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid?
2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid has a molecular weight of 338.44 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,4aS,6S,8aS)-2-acetyl-6-(2-hydroxyacetyl)-2,6,8a-trimethyl-3,4,4a,5,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid is sourced from PubChem (CID 10065744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).