(2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid

C24H38O4 — CID 10668152

About (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid

(2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid (PubChem CID 10668152) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid
• PubChem CID: 10668152
• Molecular Formula: C24H38O4
• Molecular Weight: 390.56 g/mol
• Exact Mass: 390.28
• IUPAC Name: (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid
• SMILES: C=C1C2CCC(C)=CC2CC(C)C1(C)CC[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1
• InChI: InChI=1S/C24H38O4/c1-15-7-8-20-18(4)24(6,16(2)14-19(20)13-15)12-11-23(5)10-9-21(27-28-23)17(3)22(25)26/h13,16-17,19-21H,4,7-12,14H2,1-3,5-6H3,(H,25,26)/t16?,17-,19?,20?,21+,23-,24?/m1/s1
• InChIKey: LVQMPUMJUHHRPG-OMPDQGOJSA-N
• XLogP: 5.93
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid?

The IUPAC name of (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid (CID 10668152) is (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid.

What is the SMILES notation for (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid?

The canonical SMILES for (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid is C=C1C2CCC(C)=CC2CC(C)C1(C)CC[C@@]1(C)CC[C@@H]([C@@H](C)C(=O)O)OO1.

What is the InChIKey of (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid?

The InChIKey is LVQMPUMJUHHRPG-OMPDQGOJSA-N. The full InChI is InChI=1S/C24H38O4/c1-15-7-8-20-18(4)24(6,16(2)14-19(20)13-15)12-11-23(5)10-9-21(27-28-23)17(3)22(25)26/h13,16-17,19-21H,4,7-12,14H2,1-3,5-6H3,(H,25,26)/t16?,17-,19?,20?,21+,23-,24?/m1/s1.

What are the key properties of (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid?

(2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid has a molecular weight of 390.56 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 10668152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).