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

C32H40O5 — CID 25058727

IUPAC(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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(OC)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/C32H40O5/c1-8-30(6)18-36-29(34)32(30)28(33)27-25-24(20(4)11-9-10-19(2)3)17-12-21(5)26(25)31(27,37-32)22-13-15-23(35-7)16-14-22/h8,10,12-16,20,24-27H,1,9,11,17-18H2,2-7H3/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1
InChIKeyRNESDCUHTUNTFO-JIVHOQDTSA-N
MW504.67 g/mol
LogP6.19
Rot. Bonds7

About (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 25058727) has the molecular formula C32H40O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 CID25058727
Molecular FormulaC32H40O5
Molecular Weight504.67 g/mol
Exact Mass504.29
IUPAC Name(1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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(OC)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/C32H40O5/c1-8-30(6)18-36-29(34)32(30)28(33)27-25-24(20(4)11-9-10-19(2)3)17-12-21(5)26(25)31(27,37-32)22-13-15-23(35-7)16-14-22/h8,10,12-16,20,24-27H,1,9,11,17-18H2,2-7H3/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1
InChIKeyRNESDCUHTUNTFO-JIVHOQDTSA-N
XLogP6.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 25058727) is (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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(OC)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-methoxyphenyl)-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 RNESDCUHTUNTFO-JIVHOQDTSA-N. The full InChI is InChI=1S/C32H40O5/c1-8-30(6)18-36-29(34)32(30)28(33)27-25-24(20(4)11-9-10-19(2)3)17-12-21(5)26(25)31(27,37-32)22-13-15-23(35-7)16-14-22/h8,10,12-16,20,24-27H,1,9,11,17-18H2,2-7H3/t20-,24+,25+,26-,27+,30+,31+,32+/m1/s1.
What are the key properties of (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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-methoxyphenyl)-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 504.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,4'S,6R,7S,8S)-4'-ethenyl-2-(4-methoxyphenyl)-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 25058727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).