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

C21H26O6 — CID 163010722

IUPAC(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C(C)[C@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C=C(O)C(=O)[C@@]4(C)[C@H](C1=O)[C@]23C
InChIInChI=1S/C21H26O6/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/h6,9,11-12,14,18,22H,7-8H2,1-5H3/t9-,11-,12-,14-,18-,20-,21-/m1/s1
InChIKeyIBDCZBYIEPTNQQ-OCNCBGBLSA-N
MW374.43 g/mol
LogP2.73
Rot. Bonds1

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

(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (PubChem CID 163010722) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.

Molecular Properties

Compound Name(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
PubChem CID163010722
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C(C)[C@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C=C(O)C(=O)[C@@]4(C)[C@H](C1=O)[C@]23C
InChIInChI=1S/C21H26O6/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/h6,9,11-12,14,18,22H,7-8H2,1-5H3/t9-,11-,12-,14-,18-,20-,21-/m1/s1
InChIKeyIBDCZBYIEPTNQQ-OCNCBGBLSA-N
XLogP2.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(1S,2S,6S,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 10292002
[(1S,2S,6S,7S,9R,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-4-yl] benzoate
CID 10719434
(1R,2R,6R,7R,9S,13S,17R)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
CID 154831720
[(2S,13R,17S)-15-methoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-4-yl] acetate
CID 5459139
[(1S,2S,6S,7S,9R,12R,13R,17S)-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-12-yl] 3-methylbut-2-enoate
CID 10576898
(1S,2S,6S,7S,9R,13R,14S,15R,16S,17R)-14,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 46173856
[(2S,6S,7S,9R,14S,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate
CID 50990284
(2S,9R,11S,13R,17S)-11,15,16-trihydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-dien-3-one
CID 5320142
(1S,2S,6S,7R,9R,13R,14R,16R,17S)-16-hydroxy-4-methoxy-2,6,14,17-tetramethyl-14-[(3R)-5-oxooxolane-3-carbonyl]-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11-dione
CID 162916524
(7R,8S,12R,19S,20S)-7,8-dihydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
CID 5320569
(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
[(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-16-acetyloxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-4-yl] acetate
CID 14781224

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The IUPAC name of (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (CID 163010722) is (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.
What is the SMILES notation for (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The canonical SMILES for (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is COC1=C(C)[C@H]2CC(=O)O[C@@H]3C[C@@H]4[C@H](C)C=C(O)C(=O)[C@@]4(C)[C@H](C1=O)[C@]23C.
What is the InChIKey of (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The InChIKey is IBDCZBYIEPTNQQ-OCNCBGBLSA-N. The full InChI is InChI=1S/C21H26O6/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/h6,9,11-12,14,18,22H,7-8H2,1-5H3/t9-,11-,12-,14-,18-,20-,21-/m1/s1.
What are the key properties of (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
(1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione has a molecular weight of 374.43 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R,9R,13S,17S)-4-hydroxy-15-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is sourced from PubChem (CID 163010722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).