[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate

C27H40O8 — CID 102457426

IUPAC[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate
SMILESCC(=O)OC1O[C@@H]2C3C([C@H]4CC[C@H]5C(C)(C)CCC[C@]45C)[C@H](OC(C)=O)[C@@](O)(C(=O)OC2(C)C)C13
InChIInChI=1S/C27H40O8/c1-13(28)32-21-17(15-9-10-16-24(3,4)11-8-12-26(15,16)7)18-19-22(33-14(2)29)34-20(18)25(5,6)35-23(30)27(19,21)31/h15-22,31H,8-12H2,1-7H3/t15-,16+,17?,18?,19?,20-,21+,22?,26-,27-/m1/s1
InChIKeyRRUJHQRWHLMBBI-JMUAQKCESA-N
MW492.61 g/mol
LogP3.38
Rot. Bonds3

About [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate

[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate (PubChem CID 102457426) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate
PubChem CID102457426
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate
SMILESCC(=O)OC1O[C@@H]2C3C([C@H]4CC[C@H]5C(C)(C)CCC[C@]45C)[C@H](OC(C)=O)[C@@](O)(C(=O)OC2(C)C)C13
InChIInChI=1S/C27H40O8/c1-13(28)32-21-17(15-9-10-16-24(3,4)11-8-12-26(15,16)7)18-19-22(33-14(2)29)34-20(18)25(5,6)35-23(30)27(19,21)31/h15-22,31H,8-12H2,1-7H3/t15-,16+,17?,18?,19?,20-,21+,22?,26-,27-/m1/s1
InChIKeyRRUJHQRWHLMBBI-JMUAQKCESA-N
XLogP3.38
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate with MolForge

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Related Compounds

(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
CID 11038884
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
(1S,2S,5S,6S,11S,14S,15R,18S,19S)-6,10,10,14,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
CID 162803091
[(1S,4S,9S,10R,13R,16R,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 162926171
[(1S,4S,9S,10R,13S,18R,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 101156195
[(1R,3R,4aR,4bS,10aS,12aS)-3-[(2S)-2-acetyloxy-5-oxo-2H-furan-3-yl]-4b,7,7,10a-tetramethyl-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
CID 10553502
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl] acetate
CID 15819211
(5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl) acetate
CID 72758023
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854
[(1S,2S,3R,4S,9R,10R,13R,16R,19R)-3-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832373

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate?
The IUPAC name of [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate (CID 102457426) is [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate.
What is the SMILES notation for [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate?
The canonical SMILES for [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate is CC(=O)OC1O[C@@H]2C3C([C@H]4CC[C@H]5C(C)(C)CCC[C@]45C)[C@H](OC(C)=O)[C@@](O)(C(=O)OC2(C)C)C13.
What is the InChIKey of [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate?
The InChIKey is RRUJHQRWHLMBBI-JMUAQKCESA-N. The full InChI is InChI=1S/C27H40O8/c1-13(28)32-21-17(15-9-10-16-24(3,4)11-8-12-26(15,16)7)18-19-22(33-14(2)29)34-20(18)25(5,6)35-23(30)27(19,21)31/h15-22,31H,8-12H2,1-7H3/t15-,16+,17?,18?,19?,20-,21+,22?,26-,27-/m1/s1.
What are the key properties of [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate?
[(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate has a molecular weight of 492.61 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,8R,9S,10R)-10-[(1R,3aS,7aR)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-acetyloxy-8-hydroxy-5,5-dimethyl-7-oxo-3,6-dioxatricyclo[6.3.0.04,11]undecan-9-yl] acetate is sourced from PubChem (CID 102457426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).