(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

C26H36O3 — CID 90644856

IUPAC(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyGEGSNPGPRRSEET-YWHCRWFKSA-N
MW396.57 g/mol
LogP6.11
Rot. Bonds7

About (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid (PubChem CID 90644856) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
PubChem CID90644856
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25-,26-/m1/s1
InChIKeyGEGSNPGPRRSEET-YWHCRWFKSA-N
XLogP6.11
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid (CID 90644856) is (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid is CC[C@@H](C)[C@H]1O[C@]1(C)[C@@H]1C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?
The InChIKey is GEGSNPGPRRSEET-YWHCRWFKSA-N. The full InChI is InChI=1S/C26H36O3/c1-6-18(3)25-26(5,29-25)24-19(4)16-20-15-17(2)13-14-21(20)22(24)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24-25H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25-,26-/m1/s1.
What are the key properties of (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid has a molecular weight of 396.57 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[(1S,2S,4aR,8aR)-2-[(2R,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-3,6-dimethyl-1,2,4a,5,8,8a-hexahydronaphthalen-1-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 90644856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).