[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate

C22H30O6 — CID 163109278

IUPAC[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
SMILESCC(=O)O[C@H]1OC2OC(=O)[C@@H]3CCC4[C@@]5(C=O)CCCC(C)(C)C5CC[C@@]41[C@H]23
InChIInChI=1S/C22H30O6/c1-12(24)26-19-22-10-7-14-20(2,3)8-4-9-21(14,11-23)15(22)6-5-13-16(22)18(28-19)27-17(13)25/h11,13-16,18-19H,4-10H2,1-3H3/t13-,14?,15?,16+,18?,19+,21-,22+/m1/s1
InChIKeyHFBVZFJBCJCDQZ-BUBWBHLHSA-N
MW390.48 g/mol
LogP3.22
Rot. Bonds2

About [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate

[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate (PubChem CID 163109278) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate.

Molecular Properties

Compound Name[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
PubChem CID163109278
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
SMILESCC(=O)O[C@H]1OC2OC(=O)[C@@H]3CCC4[C@@]5(C=O)CCCC(C)(C)C5CC[C@@]41[C@H]23
InChIInChI=1S/C22H30O6/c1-12(24)26-19-22-10-7-14-20(2,3)8-4-9-21(14,11-23)15(22)6-5-13-16(22)18(28-19)27-17(13)25/h11,13-16,18-19H,4-10H2,1-3H3/t13-,14?,15?,16+,18?,19+,21-,22+/m1/s1
InChIKeyHFBVZFJBCJCDQZ-BUBWBHLHSA-N
XLogP3.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate with MolForge

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Related Compounds

[(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
[(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)-18-methoxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 101156196
[(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
[(1S,2S,3R,9R,13R,16R,18R,19R)-3,18-dihydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
CID 22832358
[(1S,2R,4R,5S,13S,17S,18R,20S)-5,9,9,13-tetramethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-2-yl] acetate
CID 10049914
(4aR,4bS,8aS,10aS)-1,1,8a-trimethyl-7-methylidene-8-(3-oxobutyl)-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-4a-carbaldehyde
CID 162929953
(1R,4R,9S,10R,13R,15R)-15-hydroxy-15-(hydroxymethyl)-5,5-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
CID 177405334
[(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
(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
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate?
The IUPAC name of [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate (CID 163109278) is [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate.
What is the SMILES notation for [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate?
The canonical SMILES for [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate is CC(=O)O[C@H]1OC2OC(=O)[C@@H]3CCC4[C@@]5(C=O)CCCC(C)(C)C5CC[C@@]41[C@H]23.
What is the InChIKey of [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate?
The InChIKey is HFBVZFJBCJCDQZ-BUBWBHLHSA-N. The full InChI is InChI=1S/C22H30O6/c1-12(24)26-19-22-10-7-14-20(2,3)8-4-9-21(14,11-23)15(22)6-5-13-16(22)18(28-19)27-17(13)25/h11,13-16,18-19H,4-10H2,1-3H3/t13-,14?,15?,16+,18?,19+,21-,22+/m1/s1.
What are the key properties of [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate?
[(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate has a molecular weight of 390.48 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R,13R,18R,19R)-9-formyl-5,5-dimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate is sourced from PubChem (CID 163109278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).