(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

C23H38O4 — CID 44584775

IUPAC(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCC[C@@H]2[C@@H](CC[C@@]3(C)CC[C@H]([C@H](C)C(=O)O)OO3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17+,18+,19-,20-,22+,23+/m1/s1
InChIKeyVRMMLZKUQZCNHU-UQILNWLDSA-N
MW378.55 g/mol
LogP5.77
Rot. Bonds5

About (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 44584775) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID44584775
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESC=C1CCC[C@@H]2[C@@H](CC[C@@]3(C)CC[C@H]([C@H](C)C(=O)O)OO3)[C@H](C)CC[C@@]12C
InChIInChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17+,18+,19-,20-,22+,23+/m1/s1
InChIKeyVRMMLZKUQZCNHU-UQILNWLDSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.77
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,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-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-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 44584775) is (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is C=C1CCC[C@@H]2[C@@H](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,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is VRMMLZKUQZCNHU-UQILNWLDSA-N. The full InChI is InChI=1S/C23H38O4/c1-15-9-14-23(5)16(2)7-6-8-19(23)18(15)10-12-22(4)13-11-20(26-27-22)17(3)21(24)25/h15,17-20H,2,6-14H2,1,3-5H3,(H,24,25)/t15-,17+,18+,19-,20-,22+,23+/m1/s1.
What are the key properties of (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 378.55 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,6S)-6-[2-[(1S,2R,4aR,8aR)-2,4a-dimethyl-5-methylidene-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 44584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).