[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate

C24H30O7 — CID 57403726

IUPAC[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate
SMILESC=C[C@@]1(C)CCC2=C(C(=O)[C@@]3(OC(C)=O)OC(=O)[C@@]24CCCC(C)(C)[C@H]34)C1OC(C)=O
InChIInChI=1S/C24H30O7/c1-7-22(6)12-9-15-16(18(22)29-13(2)25)17(27)24(30-14(3)26)19-21(4,5)10-8-11-23(15,19)20(28)31-24/h7,18-19H,1,8-12H2,2-6H3/t18?,19-,22-,23-,24+/m0/s1
InChIKeyXKVSCGUVSFLXGI-NORHNTNYSA-N
MW430.50 g/mol
LogP3.41
Rot. Bonds3

About [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate

[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate (PubChem CID 57403726) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate
PubChem CID57403726
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate
SMILESC=C[C@@]1(C)CCC2=C(C(=O)[C@@]3(OC(C)=O)OC(=O)[C@@]24CCCC(C)(C)[C@H]34)C1OC(C)=O
InChIInChI=1S/C24H30O7/c1-7-22(6)12-9-15-16(18(22)29-13(2)25)17(27)24(30-14(3)26)19-21(4,5)10-8-11-23(15,19)20(28)31-24/h7,18-19H,1,8-12H2,2-6H3/t18?,19-,22-,23-,24+/m0/s1
InChIKeyXKVSCGUVSFLXGI-NORHNTNYSA-N
XLogP3.41
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate?
The IUPAC name of [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate (CID 57403726) is [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate.
What is the SMILES notation for [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate?
The canonical SMILES for [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate is C=C[C@@]1(C)CCC2=C(C(=O)[C@@]3(OC(C)=O)OC(=O)[C@@]24CCCC(C)(C)[C@H]34)C1OC(C)=O.
What is the InChIKey of [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate?
The InChIKey is XKVSCGUVSFLXGI-NORHNTNYSA-N. The full InChI is InChI=1S/C24H30O7/c1-7-22(6)12-9-15-16(18(22)29-13(2)25)17(27)24(30-14(3)26)19-21(4,5)10-8-11-23(15,19)20(28)31-24/h7,18-19H,1,8-12H2,2-6H3/t18?,19-,22-,23-,24+/m0/s1.
What are the key properties of [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate?
[(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate has a molecular weight of 430.50 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,9S,10S)-9-acetyloxy-5-ethenyl-5,11,11-trimethyl-8,15-dioxo-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-en-6-yl] acetate is sourced from PubChem (CID 57403726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).