(1S,2S,6S,7S,9R,13S,17S)-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

C22H28O6 — CID 23624185

IUPAC(1S,2S,6S,7S,9R,13S,17S)-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@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13-,15-,19+,21-,22+/m1/s1
InChIKeyIOSXSVZRTUWBHC-NYWUXZQNSA-N
MW388.46 g/mol
LogP2.82
Rot. Bonds2

About (1S,2S,6S,7S,9R,13S,17S)-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)-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 23624185) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,13S,17S)-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)-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 CID23624185
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name(1S,2S,6S,7S,9R,13S,17S)-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@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13-,15-,19+,21-,22+/m1/s1
InChIKeyIOSXSVZRTUWBHC-NYWUXZQNSA-N
XLogP2.82
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,7S,9R,13S,17S)-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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Related Compounds

(+)-Quassin
CID 65571
Neoquassin
CID 72964
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione
CID 4998
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 283906
Nothospondin
CID 53363123
(1R,2S,3S,7S,9R,13S,14R,15R,17S)-3,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-5-ene-4,11,16-trione
CID 76332506
(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
Picrasin B
CID 12313355
(1S,2S,6S,7S,9R,13S,14R,15S,17S)-15-hydroxy-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-3,11,16-trione
CID 102059841
(1S,2S,6S,7S,9R,13R,17S)-14-(hydroxymethyl)-4,15-dimethoxy-2,6,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
CID 101280239
(1S,2S,6S,7S,9R,17R)-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
CID 155564882
(11alpha,12beta)-11-Hydroxy-2,12-dimethoxypicras-2-ene-1,16-dione
CID 12313347

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,13S,17S)-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)-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 23624185) is (1S,2S,6S,7S,9R,13S,17S)-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)-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)-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@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C.
What is the InChIKey of (1S,2S,6S,7S,9R,13S,17S)-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 IOSXSVZRTUWBHC-NYWUXZQNSA-N. The full InChI is InChI=1S/C22H28O6/c1-10-7-14(26-5)20(25)22(4)12(10)8-15-21(3)13(9-16(23)28-15)11(2)18(27-6)17(24)19(21)22/h7,10,12-13,15,19H,8-9H2,1-6H3/t10-,12+,13-,15-,19+,21-,22+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,13S,17S)-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)-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 388.46 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,13S,17S)-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 23624185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).