(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione

C21H30O6 — CID 15162095

IUPAC(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione
SMILESCO[C@@H]1C(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C
InChIInChI=1S/C21H30O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9-12,14,17-19,25H,6-8H2,1-5H3/t9-,10-,11+,12+,14-,17+,18+,19-,20-,21+/m1/s1
InChIKeyCNVNALWHDVQWTF-QACIEHEDSA-N
MW378.47 g/mol
LogP1.77
Rot. Bonds1

About (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione

(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione (PubChem CID 15162095) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione.

Molecular Properties

Compound Name(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione
PubChem CID15162095
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione
SMILESCO[C@@H]1C(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C
InChIInChI=1S/C21H30O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9-12,14,17-19,25H,6-8H2,1-5H3/t9-,10-,11+,12+,14-,17+,18+,19-,20-,21+/m1/s1
InChIKeyCNVNALWHDVQWTF-QACIEHEDSA-N
XLogP1.77
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione?
The IUPAC name of (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione (CID 15162095) is (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione.
What is the SMILES notation for (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione?
The canonical SMILES for (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione is CO[C@@H]1C(=O)[C@@H]2[C@@]3(C)[C@H](O)C(=O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@H]1C)[C@@]23C.
What is the InChIKey of (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione?
The InChIKey is CNVNALWHDVQWTF-QACIEHEDSA-N. The full InChI is InChI=1S/C21H30O6/c1-9-6-13(22)19(25)21(4)11(9)7-14-20(3)12(8-15(23)27-14)10(2)17(26-5)16(24)18(20)21/h9-12,14,17-19,25H,6-8H2,1-5H3/t9-,10-,11+,12+,14-,17+,18+,19-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione?
(1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione has a molecular weight of 378.47 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R,7S,9R,13S,14R,15S,17S)-3-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-4,11,16-trione is sourced from PubChem (CID 15162095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).