[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate

C21H28O4 — CID 11874098

IUPAC[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12CO[C@@H]3c4ccccc4O[C@@](C)(C[C@@H]1C)[C@H]3[C@@H]2C
InChIInChI=1S/C21H28O4/c1-5-17(22)23-11-21-12-24-19-15-8-6-7-9-16(15)25-20(4,10-13(21)2)18(19)14(21)3/h6-9,13-14,18-19H,5,10-12H2,1-4H3/t13-,14-,18-,19+,20-,21+/m0/s1
InChIKeyOPDBPJWZYLLHKS-KFYQUUCGSA-N
MW344.45 g/mol
LogP4.14
Rot. Bonds3

About [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate

[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate (PubChem CID 11874098) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
PubChem CID11874098
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
SMILESCCC(=O)OC[C@@]12CO[C@@H]3c4ccccc4O[C@@](C)(C[C@@H]1C)[C@H]3[C@@H]2C
InChIInChI=1S/C21H28O4/c1-5-17(22)23-11-21-12-24-19-15-8-6-7-9-16(15)25-20(4,10-13(21)2)18(19)14(21)3/h6-9,13-14,18-19H,5,10-12H2,1-4H3/t13-,14-,18-,19+,20-,21+/m0/s1
InChIKeyOPDBPJWZYLLHKS-KFYQUUCGSA-N
XLogP4.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate with MolForge

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Related Compounds

[(1S,9S,11S,12R,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate
CID 18390652
[(1S,9R,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543423
[(1S,9R,11S,12R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl acetate
CID 40543419
[(1S,9R,11R,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 18390578
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 42502773
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl benzoate
CID 98122977
[(1R,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 1212111
[(1S,9S,11R,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl N-cyclohexylcarbamate
CID 98121032
[(1S,9R,11S,12S,13S,14R)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 40543417
[(1S,9R,11S,12S,13R,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl 4-bromo-1-ethylpyrazole-3-carboxylate
CID 124716885
[(1S,4S,5R,8R,9R)-6,8,9-trimethyl-4-(2-propanoyloxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl propanoate
CID 11874093
[(1R,9S,12S,14R)-9-methyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methanol
CID 929018

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate?
The IUPAC name of [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate (CID 11874098) is [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate.
What is the SMILES notation for [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate?
The canonical SMILES for [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate is CCC(=O)OC[C@@]12CO[C@@H]3c4ccccc4O[C@@](C)(C[C@@H]1C)[C@H]3[C@@H]2C.
What is the InChIKey of [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate?
The InChIKey is OPDBPJWZYLLHKS-KFYQUUCGSA-N. The full InChI is InChI=1S/C21H28O4/c1-5-17(22)23-11-21-12-24-19-15-8-6-7-9-16(15)25-20(4,10-13(21)2)18(19)14(21)3/h6-9,13-14,18-19H,5,10-12H2,1-4H3/t13-,14-,18-,19+,20-,21+/m0/s1.
What are the key properties of [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate?
[(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate has a molecular weight of 344.45 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,11S,12S,13S,14S)-9,11,13-trimethyl-8,15-dioxatetracyclo[10.2.2.02,7.09,14]hexadeca-2,4,6-trien-12-yl]methyl propanoate is sourced from PubChem (CID 11874098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).