[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate

C20H28O5 — CID 11703004

IUPAC[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
SMILESC=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O
InChIInChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
InChIKeyWNLDPFSWPBREOU-SURQFZOFSA-N
MW348.44 g/mol
LogP3.08
Rot. Bonds4

About [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate

[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate (PubChem CID 11703004) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
PubChem CID11703004
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate
SMILESC=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O
InChIInChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1
InChIKeyWNLDPFSWPBREOU-SURQFZOFSA-N
XLogP3.08
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The IUPAC name of [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate (CID 11703004) is [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate is C=C1CC[C@@H](C(C)=O)[C@@H](OC(=O)/C=C/C(C)(C)O)/C=C(\C)CCC1=O.
What is the InChIKey of [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
The InChIKey is WNLDPFSWPBREOU-SURQFZOFSA-N. The full InChI is InChI=1S/C20H28O5/c1-13-6-9-17(22)14(2)7-8-16(15(3)21)18(12-13)25-19(23)10-11-20(4,5)24/h10-12,16,18,24H,2,6-9H2,1,3-5H3/b11-10+,13-12+/t16-,18-/m0/s1.
What are the key properties of [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate?
[(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate has a molecular weight of 348.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2E,10R)-10-acetyl-3-methyl-7-methylidene-6-oxocyclodec-2-en-1-yl] (E)-4-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 11703004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).