(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

C21H32O5 — CID 11013967

IUPAC(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid
SMILESCC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@H]2C)O[C@@H]1C
InChIInChI=1S/C21H32O5/c1-6-17-11-12-21(25-16(17)5)15(4)19(24)14(3)20(26-21)13(2)9-7-8-10-18(22)23/h7-17,19-20,24H,6H2,1-5H3,(H,22,23)/b9-7+,10-8+/t13-,14-,15+,16+,17-,19+,20-,21+/m0/s1
InChIKeyQBUNWYIRJPTIPL-KJDSHMCHSA-N
MW364.48 g/mol
LogP3.55
Rot. Bonds5

About (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid

(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid (PubChem CID 11013967) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid
PubChem CID11013967
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid
SMILESCC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@H]2C)O[C@@H]1C
InChIInChI=1S/C21H32O5/c1-6-17-11-12-21(25-16(17)5)15(4)19(24)14(3)20(26-21)13(2)9-7-8-10-18(22)23/h7-17,19-20,24H,6H2,1-5H3,(H,22,23)/b9-7+,10-8+/t13-,14-,15+,16+,17-,19+,20-,21+/m0/s1
InChIKeyQBUNWYIRJPTIPL-KJDSHMCHSA-N
XLogP3.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
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'}

Analyze (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid (CID 11013967) is (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid is CC[C@H]1C=C[C@]2(O[C@@H]([C@@H](C)/C=C/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@H]2C)O[C@@H]1C.
What is the InChIKey of (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid?
The InChIKey is QBUNWYIRJPTIPL-KJDSHMCHSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-17-11-12-21(25-16(17)5)15(4)19(24)14(3)20(26-21)13(2)9-7-8-10-18(22)23/h7-17,19-20,24H,6H2,1-5H3,(H,22,23)/b9-7+,10-8+/t13-,14-,15+,16+,17-,19+,20-,21+/m0/s1.
What are the key properties of (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid?
(2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid has a molecular weight of 364.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6S)-6-[(2S,3S,4R,5R,6R,8R,9S)-9-ethyl-4-hydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undec-10-en-2-yl]hepta-2,4-dienoic acid is sourced from PubChem (CID 11013967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).