(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione

C22H28O5 — CID 10248708

IUPAC(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC=C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O5/c1-11-9-15(25-5)20(24)22(4)14(11)10-16-21(3)13(7-8-27-16)12(2)18(26-6)17(23)19(21)22/h7-9,11,13-14,16,19H,10H2,1-6H3/t11-,13+,14+,16-,19+,21-,22+/m1/s1
InChIKeyOAQOMMAQCRZTLU-KCNLDMQWSA-N
MW372.46 g/mol
LogP3.42
Rot. Bonds2

About (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione

(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione (PubChem CID 10248708) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione
PubChem CID10248708
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC=C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O5/c1-11-9-15(25-5)20(24)22(4)14(11)10-16-21(3)13(7-8-27-16)12(2)18(26-6)17(23)19(21)22/h7-9,11,13-14,16,19H,10H2,1-6H3/t11-,13+,14+,16-,19+,21-,22+/m1/s1
InChIKeyOAQOMMAQCRZTLU-KCNLDMQWSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione?
The IUPAC name of (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione (CID 10248708) is (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione.
What is the SMILES notation for (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione?
The canonical SMILES for (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC=C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione?
The InChIKey is OAQOMMAQCRZTLU-KCNLDMQWSA-N. The full InChI is InChI=1S/C22H28O5/c1-11-9-15(25-5)20(24)22(4)14(11)10-16-21(3)13(7-8-27-16)12(2)18(26-6)17(23)19(21)22/h7-9,11,13-14,16,19H,10H2,1-6H3/t11-,13+,14+,16-,19+,21-,22+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione?
(1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione has a molecular weight of 372.46 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,11,14-triene-3,16-dione is sourced from PubChem (CID 10248708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).