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

C26H36O4 — CID 11668750

IUPAC(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25+,26+/m1/s1
InChIKeyUMJNSMGAKMOMGN-UCGSJFBRSA-N
MW412.57 g/mol
LogP5.22
Rot. Bonds7

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

(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid (PubChem CID 11668750) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid
PubChem CID11668750
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid
SMILESCC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(C)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,6,14-15H2,1-5H3,(H,27,28)/b8-7+,11-9+,12-10+/t18-,20+,21-,22+,24-,25+,26+/m1/s1
InChIKeyUMJNSMGAKMOMGN-UCGSJFBRSA-N
XLogP5.22
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-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,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid (CID 11668750) is (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid is CC[C@@H](C)[C@H]1O[C@]1(C)[C@]1(O)C(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,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid?
The InChIKey is UMJNSMGAKMOMGN-UCGSJFBRSA-N. The full InChI is InChI=1S/C26H36O4/c1-6-18(3)24-25(5,30-24)26(29)19(4)16-20-15-17(2)13-14-21(20)22(26)11-9-7-8-10-12-23(27)28/h7-13,16,18,20-22,24,29H,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,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-3,6-dimethyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 11668750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).