(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione

C26H28O4 — CID 25058685

IUPAC(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@@H]2[C@H]1C(C)=CC[C@H]2C(=C)C
InChIInChI=1S/C26H28O4/c1-6-24(5)14-29-23(28)26(24)22(27)21-19-18(15(2)3)13-12-16(4)20(19)25(21,30-26)17-10-8-7-9-11-17/h6-12,18-21H,1-2,13-14H2,3-5H3/t18-,19-,20+,21-,24-,25-,26-/m0/s1
InChIKeyDYYCWWKWWMJACF-FKZINXKGSA-N
MW404.51 g/mol
LogP4.37
Rot. Bonds3

About (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione

(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione (PubChem CID 25058685) has the molecular formula C26H28O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
PubChem CID25058685
Molecular FormulaC26H28O4
Molecular Weight404.51 g/mol
Exact Mass404.20
IUPAC Name(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@@H]2[C@H]1C(C)=CC[C@H]2C(=C)C
InChIInChI=1S/C26H28O4/c1-6-24(5)14-29-23(28)26(24)22(27)21-19-18(15(2)3)13-12-16(4)20(19)25(21,30-26)17-10-8-7-9-11-17/h6-12,18-21H,1-2,13-14H2,3-5H3/t18-,19-,20+,21-,24-,25-,26-/m0/s1
InChIKeyDYYCWWKWWMJACF-FKZINXKGSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione with MolForge

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Related Compounds

Biyouyanagin A
CID 16744448
(1R,2S,11S,12S,16R)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one
CID 57384686
Dimethyl 3,5-diphenyltetrahydro-2,4-furandicarboxylate
CID 11836756
(1S,2R,11R,12R,16S)-2-phenyl-10,13,17-trioxatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-trien-14-one
CID 72191684
(2R,3aS,3bS,7aS,7bR)-4'-Ethenyl-4',7-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-7b-phenyl-3a,3b,4,4',5,5',7a,7b-octahydro-3H-spiro[benzo[3,4]cyclobuta[1,2-b]furan-2,3'-furan]-2',3-dione
CID 70697727
Biyouyanagin B
CID 71590942
(1S,2S,4R,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-8-[(2S)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 44255233
(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-fluorophenyl)-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]spiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 25058682
(1R,2R,4S,4'R,6S,7R,8S)-4'-ethenyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 163048221
4'-Ethenyl-4',11-dimethyl-8-(6-methylhept-5-en-2-yl)-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 72980936
(1S,2S,4S,4'S,6R,7S,8S)-4'-ethyl-4',11-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-2-phenylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 25058683
(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-propan-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione
CID 25058684

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione?
The IUPAC name of (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione (CID 25058685) is (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione.
What is the SMILES notation for (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione?
The canonical SMILES for (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione is C=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccccc3)[C@H](C2=O)[C@@H]2[C@H]1C(C)=CC[C@H]2C(=C)C.
What is the InChIKey of (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione?
The InChIKey is DYYCWWKWWMJACF-FKZINXKGSA-N. The full InChI is InChI=1S/C26H28O4/c1-6-24(5)14-29-23(28)26(24)22(27)21-19-18(15(2)3)13-12-16(4)20(19)25(21,30-26)17-10-8-7-9-11-17/h6-12,18-21H,1-2,13-14H2,3-5H3/t18-,19-,20+,21-,24-,25-,26-/m0/s1.
What are the key properties of (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione?
(1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione has a molecular weight of 404.51 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,4'S,6R,7S,8R)-4'-ethenyl-4',11-dimethyl-2-phenyl-8-prop-1-en-2-ylspiro[3-oxatricyclo[5.4.0.02,6]undec-10-ene-4,3'-oxolane]-2',5-dione is sourced from PubChem (CID 25058685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).