(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

C24H40O4 — CID 23425803

IUPAC(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCC[C@H]2[C@](C)(CC[C@]3(C)CC[C@H]([C@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C
InChIInChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26)/t17-,18-,19+,20+,22-,23+,24+/m0/s1
InChIKeySQNNYRWDFNZPBJ-KHQJZPMISA-N
MW392.58 g/mol
LogP6.16
Rot. Bonds5

About (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 23425803) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID23425803
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCC[C@H]2[C@](C)(CC[C@]3(C)CC[C@H]([C@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C
InChIInChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26)/t17-,18-,19+,20+,22-,23+,24+/m0/s1
InChIKeySQNNYRWDFNZPBJ-KHQJZPMISA-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'}

Analyze (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 23425803) is (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is C=C1CCC[C@H]2[C@](C)(CC[C@]3(C)CC[C@H]([C@H](C)C(=O)O)OO3)[C@@H](C)CC[C@]12C.
What is the InChIKey of (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is SQNNYRWDFNZPBJ-KHQJZPMISA-N. The full InChI is InChI=1S/C24H40O4/c1-16-8-7-9-20-23(16,5)13-10-17(2)24(20,6)15-14-22(4)12-11-19(27-28-22)18(3)21(25)26/h17-20H,1,7-15H2,2-6H3,(H,25,26)/t17-,18-,19+,20+,22-,23+,24+/m0/s1.
What are the key properties of (2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-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-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 23425803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).