[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate

C23H32O6 — CID 38353221

IUPAC[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)OC4=C(C[C@@H]23)C(=O)C[C@H](C)O4)C1(C)C
InChIInChI=1S/C23H32O6/c1-12-9-15(25)14-10-17-22(5,29-20(14)27-12)8-7-16-21(3,4)19(28-13(2)24)11-18(26)23(16,17)6/h12,16-17,19H,7-11H2,1-6H3/t12-,16+,17+,19-,22-,23+/m0/s1
InChIKeyRGLPHKBIBOUYQQ-VAUXVZCYSA-N
MW404.50 g/mol
LogP3.72
Rot. Bonds1

About [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate

[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate (PubChem CID 38353221) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate
PubChem CID38353221
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)OC4=C(C[C@@H]23)C(=O)C[C@H](C)O4)C1(C)C
InChIInChI=1S/C23H32O6/c1-12-9-15(25)14-10-17-22(5,29-20(14)27-12)8-7-16-21(3,4)19(28-13(2)24)11-18(26)23(16,17)6/h12,16-17,19H,7-11H2,1-6H3/t12-,16+,17+,19-,22-,23+/m0/s1
InChIKeyRGLPHKBIBOUYQQ-VAUXVZCYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate with MolForge

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Related Compounds

5-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 128964472
(1R,2S,7R,10R,14R)-4-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 125416451
(1S,2S,4S,6S,7R,8R,11R,15R)-7-(hydroxymethyl)-2,7,11,15-tetramethyl-5,12,14-trioxapentacyclo[9.8.0.02,8.04,6.013,18]nonadec-13(18)-ene-3,17-dione
CID 125416548
(1S,2R,5R,7S,10R,14R)-5,7-dihydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-ene-3,16-dione
CID 125416525
(1R,2R,7R,10R,14R)-7-hydroxy-2,6,6,10,14-pentamethyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17)-diene-3,16-dione
CID 132529128
[(1R,2R,4R,7S,8R,11R,12R,15S,17R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,13,19-trioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-15-yl] acetate
CID 162928462
[(1R,2R,11R,14R,15R,18S,20R)-6-acetyloxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate
CID 162897994
[(1S,11R,20R)-6-acetyloxy-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-18-yl] acetate
CID 163193051
[(3aS,5aR,6S,9bS)-3,5a,9-trimethyl-2,8-dioxo-3a,4,5,6,7,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl] acetate
CID 101115958
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
[(3S,4aS,8R,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2-oxo-5,6,6a,8,9,10-hexahydrobenzo[f]chromen-8-yl] acetate
CID 11726060
[(2S,4aR,4bS,6aS,8S,10aR,10bS,11S,12aS)-11-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate
CID 139591713

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate?
The IUPAC name of [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate (CID 38353221) is [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate?
The canonical SMILES for [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate is CC(=O)O[C@H]1CC(=O)[C@]2(C)[C@H](CC[C@]3(C)OC4=C(C[C@@H]23)C(=O)C[C@H](C)O4)C1(C)C.
What is the InChIKey of [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate?
The InChIKey is RGLPHKBIBOUYQQ-VAUXVZCYSA-N. The full InChI is InChI=1S/C23H32O6/c1-12-9-15(25)14-10-17-22(5,29-20(14)27-12)8-7-16-21(3,4)19(28-13(2)24)11-18(26)23(16,17)6/h12,16-17,19H,7-11H2,1-6H3/t12-,16+,17+,19-,22-,23+/m0/s1.
What are the key properties of [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate?
[(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate has a molecular weight of 404.50 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,7R,10S,14S)-2,6,6,10,14-pentamethyl-3,16-dioxo-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadec-12(17)-en-5-yl] acetate is sourced from PubChem (CID 38353221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).