[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate

C22H26O4 — CID 98504570

IUPAC[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
SMILESCOc1ccc2c(c1)CCC1=C2C[C@@H]2C(=O)[C@]1(C)CC[C@]2(C)OC(C)=O
InChIInChI=1S/C22H26O4/c1-13(23)26-22(3)10-9-21(2)18-8-5-14-11-15(25-4)6-7-16(14)17(18)12-19(22)20(21)24/h6-7,11,19H,5,8-10,12H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyIEWADZBTFLSQKS-FCEUIQTBSA-N
MW354.45 g/mol
LogP4.11
Rot. Bonds2

About [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate

[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate (PubChem CID 98504570) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate.

Molecular Properties

Compound Name[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
PubChem CID98504570
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate
SMILESCOc1ccc2c(c1)CCC1=C2C[C@@H]2C(=O)[C@]1(C)CC[C@]2(C)OC(C)=O
InChIInChI=1S/C22H26O4/c1-13(23)26-22(3)10-9-21(2)18-8-5-14-11-15(25-4)6-7-16(14)17(18)12-19(22)20(21)24/h6-7,11,19H,5,8-10,12H2,1-4H3/t19-,21-,22+/m1/s1
InChIKeyIEWADZBTFLSQKS-FCEUIQTBSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate?
The IUPAC name of [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate (CID 98504570) is [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate.
What is the SMILES notation for [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate?
The canonical SMILES for [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate is COc1ccc2c(c1)CCC1=C2C[C@@H]2C(=O)[C@]1(C)CC[C@]2(C)OC(C)=O.
What is the InChIKey of [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate?
The InChIKey is IEWADZBTFLSQKS-FCEUIQTBSA-N. The full InChI is InChI=1S/C22H26O4/c1-13(23)26-22(3)10-9-21(2)18-8-5-14-11-15(25-4)6-7-16(14)17(18)12-19(22)20(21)24/h6-7,11,19H,5,8-10,12H2,1-4H3/t19-,21-,22+/m1/s1.
What are the key properties of [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate?
[(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate has a molecular weight of 354.45 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13S,14S)-7-methoxy-1,14-dimethyl-17-oxo-14-tetracyclo[11.3.1.02,11.05,10]heptadeca-2(11),5(10),6,8-tetraenyl] acetate is sourced from PubChem (CID 98504570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).