(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one

C18H24O2 — CID 142475667

IUPAC(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one
SMILESC/C=C1/OC2(C[C@]3(C)CCCC=C23)C(=O)/C1=C/CCC
InChIInChI=1S/C18H24O2/c1-4-6-9-13-14(5-2)20-18(16(13)19)12-17(3)11-8-7-10-15(17)18/h5,9-10H,4,6-8,11-12H2,1-3H3/b13-9+,14-5+/t17-,18?/m0/s1
InChIKeyIPZGLFZITSVBFO-XHEWYFPHSA-N
MW272.39 g/mol
LogP4.48
Rot. Bonds2

About (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one

(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one (PubChem CID 142475667) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one.

Molecular Properties

Compound Name(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one
PubChem CID142475667
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one
SMILESC/C=C1/OC2(C[C@]3(C)CCCC=C23)C(=O)/C1=C/CCC
InChIInChI=1S/C18H24O2/c1-4-6-9-13-14(5-2)20-18(16(13)19)12-17(3)11-8-7-10-15(17)18/h5,9-10H,4,6-8,11-12H2,1-3H3/b13-9+,14-5+/t17-,18?/m0/s1
InChIKeyIPZGLFZITSVBFO-XHEWYFPHSA-N
XLogP4.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(1R,3R,6Z,10S)-3,7,10,11,11,14-hexamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,13-triene-8,15-dione
CID 71740946
(4E)-4-ethylidene-2,2-dimethyl-1-oxaspiro[4.5]decan-3-one
CID 70665835
6-But-2-enylidene-2,2-dimethyl-7-propylidene-5-oxaspiro[3.5]nonan-8-one
CID 91414344
(6'S)-6'-methylspiro[5,6-dihydro-1-benzofuran-2,8'-bicyclo[4.2.0]oct-1-ene]-3-one
CID 142475675
2-Methyl-7-(2-methyloctan-2-yl)-2-(4-methylpent-3-enyl)chromene-5,8-dione
CID 146657622
1-[(1Z,7S)-2,5,6,6,7-pentamethyl-10-oxabicyclo[5.2.1]deca-1,8-dien-8-yl]ethanone
CID 173565362

Frequently Asked Questions

What is the IUPAC name of (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one?
The IUPAC name of (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one (CID 142475667) is (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one.
What is the SMILES notation for (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one?
The canonical SMILES for (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one is C/C=C1/OC2(C[C@]3(C)CCCC=C23)C(=O)/C1=C/CCC.
What is the InChIKey of (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one?
The InChIKey is IPZGLFZITSVBFO-XHEWYFPHSA-N. The full InChI is InChI=1S/C18H24O2/c1-4-6-9-13-14(5-2)20-18(16(13)19)12-17(3)11-8-7-10-15(17)18/h5,9-10H,4,6-8,11-12H2,1-3H3/b13-9+,14-5+/t17-,18?/m0/s1.
What are the key properties of (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one?
(4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one has a molecular weight of 272.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4'E,5'E,6S)-4'-butylidene-5'-ethylidene-6-methylspiro[bicyclo[4.2.0]oct-1-ene-8,2'-oxolane]-3'-one is sourced from PubChem (CID 142475667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).