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

C21H28O6 — CID 102060704

IUPAC(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
SMILESCOC1=CC[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1
InChIKeyXAVWKOCZAFFPBV-IFGFLWCJSA-N
MW376.45 g/mol
LogP2.36
Rot. Bonds2

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

(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione (PubChem CID 102060704) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione.

Molecular Properties

Compound Name(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
PubChem CID102060704
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
SMILESCOC1=CC[C@@H]2C[C@H]3OC(O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1
InChIKeyXAVWKOCZAFFPBV-IFGFLWCJSA-N
XLogP2.36
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The IUPAC name of (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione (CID 102060704) is (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione.
What is the SMILES notation for (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The canonical SMILES for (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione is COC1=CC[C@@H]2C[C@H]3OC(O)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,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The InChIKey is XAVWKOCZAFFPBV-IFGFLWCJSA-N. The full InChI is InChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,11-12,14-15,18,22H,6,8-9H2,1-5H3/t11-,12+,14-,15?,18-,20+,21-/m1/s1.
What are the key properties of (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
(1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione has a molecular weight of 376.45 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,9R,13R,17S)-11-hydroxy-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione is sourced from PubChem (CID 102060704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).