[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate

C23H30O7 — CID 11327551

IUPAC[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](OC(C)=O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C23H30O7/c1-10-8-14(27-6)20(26)22(4)13(10)9-15-23(5)16(21(30-15)29-12(3)24)11(2)18(28-7)17(25)19(22)23/h8,10,13,15-16,19,21H,9H2,1-7H3/t10-,13+,15-,16-,19-,21-,22+,23+/m1/s1
InChIKeyUEQJICQIGFUHLB-LFGLWFPFSA-N
MW418.49 g/mol
LogP2.79
Rot. Bonds3

About [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate

[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate (PubChem CID 11327551) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate
PubChem CID11327551
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](OC(C)=O)[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@]43C
InChIInChI=1S/C23H30O7/c1-10-8-14(27-6)20(26)22(4)13(10)9-15-23(5)16(21(30-15)29-12(3)24)11(2)18(28-7)17(25)19(22)23/h8,10,13,15-16,19,21H,9H2,1-7H3/t10-,13+,15-,16-,19-,21-,22+,23+/m1/s1
InChIKeyUEQJICQIGFUHLB-LFGLWFPFSA-N
XLogP2.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate?
The IUPAC name of [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate (CID 11327551) is [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate?
The canonical SMILES for [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate is COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](OC(C)=O)[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,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate?
The InChIKey is UEQJICQIGFUHLB-LFGLWFPFSA-N. The full InChI is InChI=1S/C23H30O7/c1-10-8-14(27-6)20(26)22(4)13(10)9-15-23(5)16(21(30-15)29-12(3)24)11(2)18(28-7)17(25)19(22)23/h8,10,13,15-16,19,21H,9H2,1-7H3/t10-,13+,15-,16-,19-,21-,22+,23+/m1/s1.
What are the key properties of [(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate?
[(1S,2S,6S,7S,9R,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate has a molecular weight of 418.49 g/mol, XLogP of 2.79, 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,11S,12R,16S)-4,14-dimethoxy-2,6,13,16-tetramethyl-3,15-dioxo-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-4,13-dien-11-yl] acetate is sourced from PubChem (CID 11327551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).