methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate

C33H48O8 — CID 139587687

IUPACmethyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(COC(C)=O)C2=CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(=O)C(C)=C[C@@H]4O)CC[C@@]3(C)C2=CC[C@H]1C(C)(C)O
InChIInChI=1S/C33H48O8/c1-19-17-25(35)28(41-29(19)37)20(2)22-11-14-32(7)23-9-10-26(30(4,5)38)33(18-40-21(3)34,16-13-27(36)39-8)24(23)12-15-31(22,32)6/h9,12,17,20,22,25-26,28,35,38H,10-11,13-16,18H2,1-8H3/t20-,22+,25-,26-,28+,31+,32-,33-/m0/s1
InChIKeyMLFKTFLFHVRFER-SCDJEVGSSA-N
MW572.74 g/mol
LogP4.83
Rot. Bonds8

About methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 139587687) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID139587687
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Namemethyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESCOC(=O)CC[C@]1(COC(C)=O)C2=CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(=O)C(C)=C[C@@H]4O)CC[C@@]3(C)C2=CC[C@H]1C(C)(C)O
InChIInChI=1S/C33H48O8/c1-19-17-25(35)28(41-29(19)37)20(2)22-11-14-32(7)23-9-10-26(30(4,5)38)33(18-40-21(3)34,16-13-27(36)39-8)24(23)12-15-31(22,32)6/h9,12,17,20,22,25-26,28,35,38H,10-11,13-16,18H2,1-8H3/t20-,22+,25-,26-,28+,31+,32-,33-/m0/s1
InChIKeyMLFKTFLFHVRFER-SCDJEVGSSA-N
XLogP4.83
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 139587687) is methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate is COC(=O)CC[C@]1(COC(C)=O)C2=CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(=O)C(C)=C[C@@H]4O)CC[C@@]3(C)C2=CC[C@H]1C(C)(C)O.
What is the InChIKey of methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is MLFKTFLFHVRFER-SCDJEVGSSA-N. The full InChI is InChI=1S/C33H48O8/c1-19-17-25(35)28(41-29(19)37)20(2)22-11-14-32(7)23-9-10-26(30(4,5)38)33(18-40-21(3)34,16-13-27(36)39-8)24(23)12-15-31(22,32)6/h9,12,17,20,22,25-26,28,35,38H,10-11,13-16,18H2,1-8H3/t20-,22+,25-,26-,28+,31+,32-,33-/m0/s1.
What are the key properties of methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 572.74 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3aR,6R,7R,9bR)-6-(acetyloxymethyl)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-(2-hydroxypropan-2-yl)-3a,9b-dimethyl-1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 139587687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).