(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione

C30H35ClO5 — CID 15974829

IUPAC(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione
SMILESCC[C@@H]1OC(=O)CC(=O)[C@]2(CO[C@@H](c3c(C)cc(C)cc3C)O2)C/C(Cl)=C\[C@@H](C)Cc2cccc1c2
InChIInChI=1S/C30H35ClO5/c1-6-25-23-9-7-8-22(14-23)12-19(3)13-24(31)16-30(26(32)15-27(33)35-25)17-34-29(36-30)28-20(4)10-18(2)11-21(28)5/h7-11,13-14,19,25,29H,6,12,15-17H2,1-5H3/b24-13+/t19-,25-,29+,30+/m0/s1
InChIKeyUYVHVLVWZBIYAN-WJPSCVQQSA-N
MW511.06 g/mol
LogP6.75
Rot. Bonds2

About (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione

(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione (PubChem CID 15974829) has the molecular formula C30H35ClO5 and a molecular weight of 511.06 g/mol. Its IUPAC name is (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione.

Molecular Properties

Compound Name(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione
PubChem CID15974829
Molecular FormulaC30H35ClO5
Molecular Weight511.06 g/mol
Exact Mass510.22
IUPAC Name(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione
SMILESCC[C@@H]1OC(=O)CC(=O)[C@]2(CO[C@@H](c3c(C)cc(C)cc3C)O2)C/C(Cl)=C\[C@@H](C)Cc2cccc1c2
InChIInChI=1S/C30H35ClO5/c1-6-25-23-9-7-8-22(14-23)12-19(3)13-24(31)16-30(26(32)15-27(33)35-25)17-34-29(36-30)28-20(4)10-18(2)11-21(28)5/h7-11,13-14,19,25,29H,6,12,15-17H2,1-5H3/b24-13+/t19-,25-,29+,30+/m0/s1
InChIKeyUYVHVLVWZBIYAN-WJPSCVQQSA-N
XLogP6.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.06
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione?
The IUPAC name of (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione (CID 15974829) is (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione.
What is the SMILES notation for (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione?
The canonical SMILES for (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione is CC[C@@H]1OC(=O)CC(=O)[C@]2(CO[C@@H](c3c(C)cc(C)cc3C)O2)C/C(Cl)=C\[C@@H](C)Cc2cccc1c2.
What is the InChIKey of (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione?
The InChIKey is UYVHVLVWZBIYAN-WJPSCVQQSA-N. The full InChI is InChI=1S/C30H35ClO5/c1-6-25-23-9-7-8-22(14-23)12-19(3)13-24(31)16-30(26(32)15-27(33)35-25)17-34-29(36-30)28-20(4)10-18(2)11-21(28)5/h7-11,13-14,19,25,29H,6,12,15-17H2,1-5H3/b24-13+/t19-,25-,29+,30+/m0/s1.
What are the key properties of (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione?
(2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione has a molecular weight of 511.06 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S,4R,9'E,11'S)-9'-chloro-2'-ethyl-11'-methyl-2-(2,4,6-trimethylphenyl)spiro[1,3-dioxolane-4,7'-3-oxabicyclo[11.3.1]heptadeca-1(16),9,13(17),14-tetraene]-4',6'-dione is sourced from PubChem (CID 15974829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).