(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid

C18H24O5 — CID 101174828

IUPAC(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@@H]1O[C@]2(C)O[C@@H](C=C[C@]23CO3)[C@H]1C
InChIInChI=1S/C18H24O5/c1-11(5-6-15(19)20)9-12(2)16-13(3)14-7-8-18(10-21-18)17(4,22-14)23-16/h5-9,12-14,16H,10H2,1-4H3,(H,19,20)/b6-5+,11-9+/t12-,13-,14+,16+,17+,18+/m1/s1
InChIKeyZAQBXTSWFAWHMP-QQBMNUJWSA-N
MW320.39 g/mol
LogP2.68
Rot. Bonds4

About (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid

(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid (PubChem CID 101174828) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid
PubChem CID101174828
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid
SMILESCC(/C=C/C(=O)O)=C\[C@@H](C)[C@@H]1O[C@]2(C)O[C@@H](C=C[C@]23CO3)[C@H]1C
InChIInChI=1S/C18H24O5/c1-11(5-6-15(19)20)9-12(2)16-13(3)14-7-8-18(10-21-18)17(4,22-14)23-16/h5-9,12-14,16H,10H2,1-4H3,(H,19,20)/b6-5+,11-9+/t12-,13-,14+,16+,17+,18+/m1/s1
InChIKeyZAQBXTSWFAWHMP-QQBMNUJWSA-N
XLogP2.68
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
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,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid?
The IUPAC name of (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid (CID 101174828) is (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid?
The canonical SMILES for (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid is CC(/C=C/C(=O)O)=C\[C@@H](C)[C@@H]1O[C@]2(C)O[C@@H](C=C[C@]23CO3)[C@H]1C.
What is the InChIKey of (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid?
The InChIKey is ZAQBXTSWFAWHMP-QQBMNUJWSA-N. The full InChI is InChI=1S/C18H24O5/c1-11(5-6-15(19)20)9-12(2)16-13(3)14-7-8-18(10-21-18)17(4,22-14)23-16/h5-9,12-14,16H,10H2,1-4H3,(H,19,20)/b6-5+,11-9+/t12-,13-,14+,16+,17+,18+/m1/s1.
What are the key properties of (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid?
(2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid has a molecular weight of 320.39 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R)-6-[(1S,3S,4R,5S,8S)-1,4-dimethylspiro[2,9-dioxabicyclo[3.3.1]non-6-ene-8,2'-oxirane]-3-yl]-4-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 101174828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).