(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

C31H37FO4 — CID 25058682

IUPAC(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
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccc(F)cc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CCC=C(C)C)CC=C(C)[C@H]21
InChIInChI=1S/C31H37FO4/c1-7-29(6)17-35-28(34)31(29)27(33)26-24-23(19(4)10-8-9-18(2)3)16-11-20(5)25(24)30(26,36-31)21-12-14-22(32)15-13-21/h7,9,11-15,19,23-26H,1,8,10,16-17H2,2-6H3/t19-,23+,24+,25-,26+,29+,30+,31+/m1/s1
InChIKeyLSJUQGIUVVSEBA-QBANTDOVSA-N
MW492.63 g/mol
LogP6.32
Rot. Bonds6

About (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

(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 (PubChem CID 25058682) has the molecular formula C31H37FO4 and a molecular weight of 492.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25058682
Molecular FormulaC31H37FO4
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC Name(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
SMILESC=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccc(F)cc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CCC=C(C)C)CC=C(C)[C@H]21
InChIInChI=1S/C31H37FO4/c1-7-29(6)17-35-28(34)31(29)27(33)26-24-23(19(4)10-8-9-18(2)3)16-11-20(5)25(24)30(26,36-31)21-12-14-22(32)15-13-21/h7,9,11-15,19,23-26H,1,8,10,16-17H2,2-6H3/t19-,23+,24+,25-,26+,29+,30+,31+/m1/s1
InChIKeyLSJUQGIUVVSEBA-QBANTDOVSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 56.32
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@]1(C)COC(=O)[C@]12O[C@]1(c3ccc(F)cc3)[C@H](C2=O)[C@H]2[C@H]([C@H](C)CCC=C(C)C)CC=C(C)[C@H]21.
What is the InChIKey of (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?
The InChIKey is LSJUQGIUVVSEBA-QBANTDOVSA-N. The full InChI is InChI=1S/C31H37FO4/c1-7-29(6)17-35-28(34)31(29)27(33)26-24-23(19(4)10-8-9-18(2)3)16-11-20(5)25(24)30(26,36-31)21-12-14-22(32)15-13-21/h7,9,11-15,19,23-26H,1,8,10,16-17H2,2-6H3/t19-,23+,24+,25-,26+,29+,30+,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.63 g/mol, XLogP of 6.32, 6 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,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 is sourced from PubChem (CID 25058682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).