[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate

C29H44O6 — CID 101317834

IUPAC[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@]43C)[C@@]12C
InChIInChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1
InChIKeyYRZWUYVBIAACPY-MPRQTAEQSA-N
MW488.67 g/mol
LogP5.60
Rot. Bonds2

About [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate

[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate (PubChem CID 101317834) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
PubChem CID101317834
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@]43C)[C@@]12C
InChIInChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1
InChIKeyYRZWUYVBIAACPY-MPRQTAEQSA-N
XLogP5.60
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate with MolForge

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Related Compounds

NCGC00385693-01_C32H48O8_Propanedioic acid, mono[12-(acetyloxy)-4,4,8,10,14-pentamethyl-17-(tetrahydro-2-methyl-5-oxo-2-furanyl)gonan-3-yl] ester
CID 56776408
3-O-Methylmalonylcabraleahydroxylactone
CID 16215551
(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,14-dione
CID 44389250
(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2,6,6-trimethyloxan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecane-5,9,17-trione
CID 145985696
methyl (3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-(6,10-dimethylundecan-2-yl)-3a,6,9a-trimethyl-2-oxo-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
CID 44434371
[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 137705399
Brachycarpone
CID 190485
Cabraleahydroxylactone acetate
CID 70698233
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 77916121
[(1S,2R,3R,8R,11R,12R,15S,16S)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
CID 162903264
[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate
CID 162903265
(1R,2R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2R)-2-methyl-5-oxooxolan-2-yl]-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one
CID 162952693

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate?
The IUPAC name of [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate (CID 101317834) is [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate?
The canonical SMILES for [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate is CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@H]([C@]5(C)CCC(=O)O5)CC[C@]43C)[C@@]12C.
What is the InChIKey of [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate?
The InChIKey is YRZWUYVBIAACPY-MPRQTAEQSA-N. The full InChI is InChI=1S/C29H44O6/c1-17(30)33-22-16-24(32)34-25(2,3)20-11-14-27(5)21(29(20,22)7)9-8-18-19(10-13-26(18,27)4)28(6)15-12-23(31)35-28/h18-22H,8-16H2,1-7H3/t18-,19+,20+,21+,22-,26-,27-,28+,29+/m1/s1.
What are the key properties of [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate?
[(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate has a molecular weight of 488.67 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,8R,11R,12R,15S,16R)-2,7,7,11,12-pentamethyl-15-[(2S)-2-methyl-5-oxooxolan-2-yl]-5-oxo-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-3-yl] acetate is sourced from PubChem (CID 101317834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).