[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate

C31H38O9 — CID 102286736

IUPAC[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](OC(C)=O)C2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@@]3(O)c3ccoc3)[C@@]21C
InChIInChI=1S/C31H38O9/c1-8-22(34)39-26-24(38-17(2)32)25-27(3,4)21(33)10-12-28(25,5)19-9-13-29(6)20(30(19,26)7)15-23(35)40-31(29,36)18-11-14-37-16-18/h10-12,14-16,19,24-26,36H,8-9,13H2,1-7H3/t19?,24-,25?,26-,28-,29-,30-,31+/m1/s1
InChIKeyMUAXFLBQOUZERP-JBNUDUGESA-N
MW554.64 g/mol
LogP4.39
Rot. Bonds4

About [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate

[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate (PubChem CID 102286736) has the molecular formula C31H38O9 and a molecular weight of 554.64 g/mol. Its IUPAC name is [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate.

Molecular Properties

Compound Name[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate
PubChem CID102286736
Molecular FormulaC31H38O9
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate
SMILESCCC(=O)O[C@@H]1[C@H](OC(C)=O)C2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@@]3(O)c3ccoc3)[C@@]21C
InChIInChI=1S/C31H38O9/c1-8-22(34)39-26-24(38-17(2)32)25-27(3,4)21(33)10-12-28(25,5)19-9-13-29(6)20(30(19,26)7)15-23(35)40-31(29,36)18-11-14-37-16-18/h10-12,14-16,19,24-26,36H,8-9,13H2,1-7H3/t19?,24-,25?,26-,28-,29-,30-,31+/m1/s1
InChIKeyMUAXFLBQOUZERP-JBNUDUGESA-N
XLogP4.39
TPSA129.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate with MolForge

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Related Compounds

(1R,4bR,5R,6aR,10aR,10bR,12aR)-1-(furan-3-yl)-1,5-dihydroxy-4b,7,7,10a,12a-pentamethyl-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromene-3,8-dione
CID 52952113
[7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 162848880
[(1S,2R,4S,7S,8S,11R,12R,18R,19S)-19-acetyloxy-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-5,15-dioxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-en-18-yl] acetate
CID 163189795
[18-acetyloxy-6-(furan-3-yl)-1,7,11,15,15-pentamethyl-5,14-dioxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-17-yl] acetate
CID 14485930
[6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 162897368
[(1S,2R,4R,6S,7S,10R,11R,16R,18S)-6-(furan-3-yl)-17-hydroxy-1,7,11,15,15-pentamethyl-14-oxo-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadec-12-en-18-yl] acetate
CID 101013599
[(4aR,5R,6S,6aR,11aR,11bR)-9-(furan-3-yl)-5-hydroxy-8-methoxy-4,4,6a,10,11b-pentamethyl-3-oxo-5,6,11,11a-tetrahydro-4aH-benzo[a]fluoren-6-yl] acetate
CID 162861926
(5S,6R,7S,8R,9R,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
CID 162852054
[(1S,3bR,4S,5R,5aS,10aR,10bR,12aS)-4-acetyloxy-3b,6,6,10a,12a-pentamethyl-2,8-dioxo-1-(5-oxooxolan-3-yl)-4,5,5a,10b,11,12-hexahydro-1H-indeno[5,4-g][2]benzoxepin-5-yl] acetate
CID 56969556
[(1S,4bS,5R,8R,10aR,12aS)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 73357344
[(1R,4bR,5S,6aS,8R,10aS,10bS,12aR)-8-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 163051198
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
CID 71567279

Frequently Asked Questions

What is the IUPAC name of [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate?
The IUPAC name of [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate (CID 102286736) is [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate.
What is the SMILES notation for [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate?
The canonical SMILES for [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate is CCC(=O)O[C@@H]1[C@H](OC(C)=O)C2C(C)(C)C(=O)C=C[C@]2(C)C2CC[C@]3(C)C(=CC(=O)O[C@@]3(O)c3ccoc3)[C@@]21C.
What is the InChIKey of [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate?
The InChIKey is MUAXFLBQOUZERP-JBNUDUGESA-N. The full InChI is InChI=1S/C31H38O9/c1-8-22(34)39-26-24(38-17(2)32)25-27(3,4)21(33)10-12-28(25,5)19-9-13-29(6)20(30(19,26)7)15-23(35)40-31(29,36)18-11-14-37-16-18/h10-12,14-16,19,24-26,36H,8-9,13H2,1-7H3/t19?,24-,25?,26-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate?
[(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate has a molecular weight of 554.64 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4bR,5S,6R,10aR,12aR)-6-acetyloxy-1-(furan-3-yl)-1-hydroxy-4b,7,7,10a,12a-pentamethyl-3,8-dioxo-5,6,6a,10b,11,12-hexahydronaphtho[2,1-f]isochromen-5-yl] propanoate is sourced from PubChem (CID 102286736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).