(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

C24H40O4 — CID 11741259

IUPAC(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@@]2(C)C3=CCCC(C)(C)[C@@H]3CC[C@H]2C)OO1
InChIInChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26)/t16-,17+,18-,20+,23+,24-/m1/s1
InChIKeyGDGRBTCRWIRALV-LXCIQGLGSA-N
MW392.58 g/mol
LogP6.16
Rot. Bonds5

About (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 11741259) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID11741259
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@@]2(C)C3=CCCC(C)(C)[C@@H]3CC[C@H]2C)OO1
InChIInChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26)/t16-,17+,18-,20+,23+,24-/m1/s1
InChIKeyGDGRBTCRWIRALV-LXCIQGLGSA-N
XLogP6.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 11741259) is (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is C[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@@]2(C)C3=CCCC(C)(C)[C@@H]3CC[C@H]2C)OO1.
What is the InChIKey of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is GDGRBTCRWIRALV-LXCIQGLGSA-N. The full InChI is InChI=1S/C24H40O4/c1-16-9-10-18-19(8-7-12-22(18,3)4)24(16,6)15-14-23(5)13-11-20(27-28-23)17(2)21(25)26/h8,16-18,20H,7,9-15H2,1-6H3,(H,25,26)/t16-,17+,18-,20+,23+,24-/m1/s1.
What are the key properties of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 392.58 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 11741259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).