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

C25H44O5 — CID 44585437

IUPAC(2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@@]2(O)[C@H](C)CC[C@@]3(C)C(C)(C)CCC[C@]23C)OO1
InChIInChI=1S/C25H44O5/c1-17-9-14-23(6)21(3,4)11-8-12-24(23,7)25(17,28)16-15-22(5)13-10-19(29-30-22)18(2)20(26)27/h17-19,28H,8-16H2,1-7H3,(H,26,27)/t17-,18+,19+,22+,23+,24+,25-/m1/s1
InChIKeyXDZGQQRZJDKPTG-HBNQUELISA-N
MW424.62 g/mol
LogP5.74
Rot. Bonds5

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

(2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 44585437) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID44585437
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name(2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC[C@H](C(=O)O)[C@@H]1CC[C@@](C)(CC[C@@]2(O)[C@H](C)CC[C@@]3(C)C(C)(C)CCC[C@]23C)OO1
InChIInChI=1S/C25H44O5/c1-17-9-14-23(6)21(3,4)11-8-12-24(23,7)25(17,28)16-15-22(5)13-10-19(29-30-22)18(2)20(26)27/h17-19,28H,8-16H2,1-7H3,(H,26,27)/t17-,18+,19+,22+,23+,24+,25-/m1/s1
InChIKeyXDZGQQRZJDKPTG-HBNQUELISA-N
XLogP5.74
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 44585437) is (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-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(O)[C@H](C)CC[C@@]3(C)C(C)(C)CCC[C@]23C)OO1.
What is the InChIKey of (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is XDZGQQRZJDKPTG-HBNQUELISA-N. The full InChI is InChI=1S/C25H44O5/c1-17-9-14-23(6)21(3,4)11-8-12-24(23,7)25(17,28)16-15-22(5)13-10-19(29-30-22)18(2)20(26)27/h17-19,28H,8-16H2,1-7H3,(H,26,27)/t17-,18+,19+,22+,23+,24+,25-/m1/s1.
What are the key properties of (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 424.62 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,6S)-6-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,4a,5,5,8a-pentamethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 44585437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).