(1S,2R,4R,4'R,6S,7S,8R)-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

C31H38O4 — CID 70697727

IUPAC(1S,2R,4R,4'R,6S,7S,8R)-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
SMILESC=C[C@]1(C)COC(=O)[C@@]12O[C@]1(c3ccccc3)[C@@H]3C(C)=CC[C@H]([C@H](C)CCC=C(C)C)[C@@H]3[C@@H]1C2=O
InChIInChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m1/s1
InChIKeyHPOOJUSGIAKESV-FUPDMQGESA-N
MW474.64 g/mol
LogP6.18
Rot. Bonds6

About (1S,2R,4R,4'R,6S,7S,8R)-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

(1S,2R,4R,4'R,6S,7S,8R)-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 (PubChem CID 70697727) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is (1S,2R,4R,4'R,6S,7S,8R)-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.

Molecular Properties

Compound Name(1S,2R,4R,4'R,6S,7S,8R)-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
PubChem CID70697727
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name(1S,2R,4R,4'R,6S,7S,8R)-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
SMILESC=C[C@]1(C)COC(=O)[C@@]12O[C@]1(c3ccccc3)[C@@H]3C(C)=CC[C@H]([C@H](C)CCC=C(C)C)[C@@H]3[C@@H]1C2=O
InChIInChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m1/s1
InChIKeyHPOOJUSGIAKESV-FUPDMQGESA-N
XLogP6.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 56.18
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,2R,4R,4'R,6S,7S,8R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,4'R,6S,7S,8R)-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?
The IUPAC name of (1S,2R,4R,4'R,6S,7S,8R)-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 70697727) is (1S,2R,4R,4'R,6S,7S,8R)-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.
What is the SMILES notation for (1S,2R,4R,4'R,6S,7S,8R)-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?
The canonical SMILES for (1S,2R,4R,4'R,6S,7S,8R)-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 is C=C[C@]1(C)COC(=O)[C@@]12O[C@]1(c3ccccc3)[C@@H]3C(C)=CC[C@H]([C@H](C)CCC=C(C)C)[C@@H]3[C@@H]1C2=O.
What is the InChIKey of (1S,2R,4R,4'R,6S,7S,8R)-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?
The InChIKey is HPOOJUSGIAKESV-FUPDMQGESA-N. The full InChI is InChI=1S/C31H38O4/c1-7-29(6)18-34-28(33)31(29)27(32)26-24-23(20(4)13-11-12-19(2)3)17-16-21(5)25(24)30(26,35-31)22-14-9-8-10-15-22/h7-10,12,14-16,20,23-26H,1,11,13,17-18H2,2-6H3/t20-,23-,24+,25-,26-,29-,30-,31-/m1/s1.
What are the key properties of (1S,2R,4R,4'R,6S,7S,8R)-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?
(1S,2R,4R,4'R,6S,7S,8R)-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 has a molecular weight of 474.64 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,4'R,6S,7S,8R)-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 is sourced from PubChem (CID 70697727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).