[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate

C21H30O3 — CID 90678225

IUPAC[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC4[C@@H]5[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-11(22)24-17-5-4-14-12-10-13-18-16(23)7-9-21(3,19(13)18)15(12)6-8-20(14,17)2/h12-15,17-19H,4-10H2,1-3H3/t12-,13?,14-,15-,17-,18+,19+,20-,21+/m0/s1
InChIKeySIPQRLNNUOGJNE-NNRHNVPISA-N
MW330.47 g/mol
LogP4.00
Rot. Bonds1

About [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate

[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate (PubChem CID 90678225) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate
PubChem CID90678225
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC4[C@@H]5[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H30O3/c1-11(22)24-17-5-4-14-12-10-13-18-16(23)7-9-21(3,19(13)18)15(12)6-8-20(14,17)2/h12-15,17-19H,4-10H2,1-3H3/t12-,13?,14-,15-,17-,18+,19+,20-,21+/m0/s1
InChIKeySIPQRLNNUOGJNE-NNRHNVPISA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate?
The IUPAC name of [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate (CID 90678225) is [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate.
What is the SMILES notation for [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate?
The canonical SMILES for [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC4[C@@H]5[C@H]4C(=O)CC[C@]5(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate?
The InChIKey is SIPQRLNNUOGJNE-NNRHNVPISA-N. The full InChI is InChI=1S/C21H30O3/c1-11(22)24-17-5-4-14-12-10-13-18-16(23)7-9-21(3,19(13)18)15(12)6-8-20(14,17)2/h12-15,17-19H,4-10H2,1-3H3/t12-,13?,14-,15-,17-,18+,19+,20-,21+/m0/s1.
What are the key properties of [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate?
[(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate has a molecular weight of 330.47 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R,10R,11S,14S,15S)-2,15-dimethyl-5-oxo-14-pentacyclo[8.7.0.02,7.06,8.011,15]heptadecanyl] acetate is sourced from PubChem (CID 90678225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).