[(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

C28H30O7 — CID 10719434

IUPAC[(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
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC(=O)c5ccccc5)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C28H30O7/c1-14-11-19(34-26(32)16-9-7-6-8-10-16)25(31)28(4)17(14)12-20-27(3)18(13-21(29)35-20)15(2)23(33-5)22(30)24(27)28/h6-11,14,17-18,20,24H,12-13H2,1-5H3/t14-,17+,18+,20-,24+,27-,28+/m1/s1
InChIKeyDFBOERPLAOGQOO-LSYQYPONSA-N
MW478.54 g/mol
LogP4.03
Rot. Bonds3

About [(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

[(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 (PubChem CID 10719434) has the molecular formula C28H30O7 and a molecular weight of 478.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10719434
Molecular FormulaC28H30O7
Molecular Weight478.54 g/mol
Exact Mass478.20
IUPAC Name[(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
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC(=O)c5ccccc5)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C28H30O7/c1-14-11-19(34-26(32)16-9-7-6-8-10-16)25(31)28(4)17(14)12-20-27(3)18(13-21(29)35-20)15(2)23(33-5)22(30)24(27)28/h6-11,14,17-18,20,24H,12-13H2,1-5H3/t14-,17+,18+,20-,24+,27-,28+/m1/s1
InChIKeyDFBOERPLAOGQOO-LSYQYPONSA-N
XLogP4.03
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(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
(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
(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,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
[(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,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
(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
(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
(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
(3-methoxy-4,6,6-trimethyl-2-oxocyclohex-3-en-1-yl) benzoate
CID 10108166
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@H](C)C=C(OC(=O)c5ccccc5)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C.
What is the InChIKey of [(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?
The InChIKey is DFBOERPLAOGQOO-LSYQYPONSA-N. The full InChI is InChI=1S/C28H30O7/c1-14-11-19(34-26(32)16-9-7-6-8-10-16)25(31)28(4)17(14)12-20-27(3)18(13-21(29)35-20)15(2)23(33-5)22(30)24(27)28/h6-11,14,17-18,20,24H,12-13H2,1-5H3/t14-,17+,18+,20-,24+,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 478.54 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10719434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).