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

C24H42O5 — CID 10409312

IUPAC(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@]2(C)[C@H](C)CC[C@H]3C(C)(C)CCC[C@]32O)OO1
InChIInChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-24(19,27)23(16,6)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26)/t16-,17+,18+,19+,22+,23-,24+/m1/s1
InChIKeyZPRYIMYYBFJXAV-NRVISUNDSA-N
MW410.60 g/mol
LogP5.35
Rot. Bonds5

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

(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 10409312) has the molecular formula C24H42O5 and a molecular weight of 410.60 g/mol. Its IUPAC name is (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID10409312
Molecular FormulaC24H42O5
Molecular Weight410.60 g/mol
Exact Mass410.30
IUPAC Name(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@]2(C)[C@H](C)CC[C@H]3C(C)(C)CCC[C@]32O)OO1
InChIInChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-24(19,27)23(16,6)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26)/t16-,17+,18+,19+,22+,23-,24+/m1/s1
InChIKeyZPRYIMYYBFJXAV-NRVISUNDSA-N
XLogP5.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-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-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 10409312) is (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-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)[C@H](C)CC[C@H]3C(C)(C)CCC[C@]32O)OO1.
What is the InChIKey of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is ZPRYIMYYBFJXAV-NRVISUNDSA-N. The full InChI is InChI=1S/C24H42O5/c1-16-8-9-19-21(3,4)11-7-12-24(19,27)23(16,6)15-14-22(5)13-10-18(28-29-22)17(2)20(25)26/h16-19,27H,7-15H2,1-6H3,(H,25,26)/t16-,17+,18+,19+,22+,23-,24+/m1/s1.
What are the key properties of (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 410.60 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6R)-6-[2-[(1R,2R,4aS,8aS)-8a-hydroxy-1,2,5,5-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 10409312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).