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

C26H36O5 — CID 11669128

IUPAC(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-6-(hydroxymethyl)-3-methyl-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(CO)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,20-,21-,22+,24-,25+,26+/m1/s1
InChIKeySTEBRTSBVYQRLU-GUBPHPOBSA-N
MW428.57 g/mol
LogP4.20
Rot. Bonds8

About (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid (PubChem CID 11669128) has the molecular formula C26H36O5 and a molecular weight of 428.57 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-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid
PubChem CID11669128
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-6-(hydroxymethyl)-3-methyl-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(CO)=CC[C@H]2[C@@H]1/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,20-,21-,22+,24-,25+,26+/m1/s1
InChIKeySTEBRTSBVYQRLU-GUBPHPOBSA-N
XLogP4.20
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid (CID 11669128) is (2E,4E,6E)-7-[(1S,2R,4aR,8aR)-2-[(2S,3R)-3-[(2R)-butan-2-yl]-2-methyloxiran-2-yl]-2-hydroxy-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-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(CO)=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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid?
The InChIKey is STEBRTSBVYQRLU-GUBPHPOBSA-N. The full InChI is InChI=1S/C26H36O5/c1-5-17(2)24-25(4,31-24)26(30)18(3)14-20-15-19(16-27)12-13-21(20)22(26)10-8-6-7-9-11-23(28)29/h6-12,14,17,20-22,24,27,30H,5,13,15-16H2,1-4H3,(H,28,29)/b7-6+,10-8+,11-9+/t17-,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-6-(hydroxymethyl)-3-methyl-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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid has a molecular weight of 428.57 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-6-(hydroxymethyl)-3-methyl-4a,5,8,8a-tetrahydro-1H-naphthalen-1-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 11669128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).