[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate

C20H22O6 — CID 10872040

IUPAC[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate
SMILESCC(=O)OC1=C2C[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@H]2[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1
InChIInChI=1S/C20H22O6/c1-8-5-13(22)12-7-14(25-10(3)21)11-6-15-16(9(2)19(24)26-15)17(11)20(12,4)18(8)23/h5,9,12,15-17H,6-7H2,1-4H3/t9-,12+,15-,16-,17-,20-/m0/s1
InChIKeyCZTDDQHHKNOIKW-HUWCEYLOSA-N
MW358.39 g/mol
LogP2.13
Rot. Bonds1

About [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate

[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate (PubChem CID 10872040) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate
PubChem CID10872040
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate
SMILESCC(=O)OC1=C2C[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@H]2[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1
InChIInChI=1S/C20H22O6/c1-8-5-13(22)12-7-14(25-10(3)21)11-6-15-16(9(2)19(24)26-15)17(11)20(12,4)18(8)23/h5,9,12,15-17H,6-7H2,1-4H3/t9-,12+,15-,16-,17-,20-/m0/s1
InChIKeyCZTDDQHHKNOIKW-HUWCEYLOSA-N
XLogP2.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate?
The IUPAC name of [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate (CID 10872040) is [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate.
What is the SMILES notation for [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate?
The canonical SMILES for [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate is CC(=O)OC1=C2C[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@H]2[C@@]2(C)C(=O)C(C)=CC(=O)[C@H]2C1.
What is the InChIKey of [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate?
The InChIKey is CZTDDQHHKNOIKW-HUWCEYLOSA-N. The full InChI is InChI=1S/C20H22O6/c1-8-5-13(22)12-7-14(25-10(3)21)11-6-15-16(9(2)19(24)26-15)17(11)20(12,4)18(8)23/h5,9,12,15-17H,6-7H2,1-4H3/t9-,12+,15-,16-,17-,20-/m0/s1.
What are the key properties of [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate?
[(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate has a molecular weight of 358.39 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7S,12S,15S,16S)-2,4,15-trimethyl-3,6,14-trioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-dien-9-yl] acetate is sourced from PubChem (CID 10872040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).