(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione

C23H22O7 — CID 3086653

IUPAC(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione
SMILESCOC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]12
InChIInChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1
InChIKeySEEWCETYCHIPHH-FHJLPGHOSA-N
MW410.42 g/mol
LogP2.84
Rot. Bonds2

About (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione

(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione (PubChem CID 3086653) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione.

Molecular Properties

Compound Name(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione
PubChem CID3086653
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione
SMILESCOC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]12
InChIInChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1
InChIKeySEEWCETYCHIPHH-FHJLPGHOSA-N
XLogP2.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione?
The IUPAC name of (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione (CID 3086653) is (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione.
What is the SMILES notation for (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione?
The canonical SMILES for (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione is COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c(ccc4c3C=CC(C)(C)O4)C(=O)[C@H]12.
What is the InChIKey of (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione?
The InChIKey is SEEWCETYCHIPHH-FHJLPGHOSA-N. The full InChI is InChI=1S/C23H22O7/c1-22(2)8-7-12-14(30-22)6-5-13-20(25)19-17(29-21(12)13)11-28-23(19)10-16(27-4)15(26-3)9-18(23)24/h5-10,17,19H,11H2,1-4H3/t17-,19+,23+/m1/s1.
What are the key properties of (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione?
(12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione has a molecular weight of 410.42 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,13R,16S)-3',4'-dimethoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohexa-2,4-diene]-1',11-dione is sourced from PubChem (CID 3086653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).