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

C22H28O7 — CID 155561891

IUPAC(1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O7/c1-10-7-13(27-5)19(25)20(3)12(10)8-14-21(4)18(20)16(24)17(28-6)11(2)22(21,26)9-15(23)29-14/h7,10,12,14,18,26H,8-9H2,1-6H3/t10-,12+,14-,18-,20+,21-,22-/m1/s1
InChIKeyCCGOHJNZZOTPQL-JQQUVHGASA-N
MW404.46 g/mol
LogP1.93
Rot. Bonds2

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

(1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (PubChem CID 155561891) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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(1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
PubChem CID155561891
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C22H28O7/c1-10-7-13(27-5)19(25)20(3)12(10)8-14-21(4)18(20)16(24)17(28-6)11(2)22(21,26)9-15(23)29-14/h7,10,12,14,18,26H,8-9H2,1-6H3/t10-,12+,14-,18-,20+,21-,22-/m1/s1
InChIKeyCCGOHJNZZOTPQL-JQQUVHGASA-N
XLogP1.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (CID 155561891) is (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@]4(O)C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 CCGOHJNZZOTPQL-JQQUVHGASA-N. The full InChI is InChI=1S/C22H28O7/c1-10-7-13(27-5)19(25)20(3)12(10)8-14-21(4)18(20)16(24)17(28-6)11(2)22(21,26)9-15(23)29-14/h7,10,12,14,18,26H,8-9H2,1-6H3/t10-,12+,14-,18-,20+,21-,22-/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
(1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 404.46 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,13S,17S)-13-hydroxy-4,15-dimethoxy-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 155561891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).