(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

C21H32O4 — CID 101156196

IUPAC(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
SMILESCO[C@@H]1OC2OC(=O)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]14[C@H]23
InChIInChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)13(19)8-11-21-14(20)7-6-12-15(21)17(24-16(12)22)25-18(21)23-4/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14+,15-,17?,18+,20-,21-/m0/s1
InChIKeyROHYJLCJKKOGCB-YTFUQOICSA-N
MW348.48 g/mol
LogP4.13
Rot. Bonds1

About (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

(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 (PubChem CID 101156196) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101156196
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(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
SMILESCO[C@@H]1OC2OC(=O)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]14[C@H]23
InChIInChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)13(19)8-11-21-14(20)7-6-12-15(21)17(24-16(12)22)25-18(21)23-4/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14+,15-,17?,18+,20-,21-/m0/s1
InChIKeyROHYJLCJKKOGCB-YTFUQOICSA-N
XLogP4.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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,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
[(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,3aS,7aR)-1-methoxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 90388768
[(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
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(1S,4R,9R,10S,13R,16R)-16-hydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 10614344
(1R,4R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162879066
(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
(4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydronaphtho[2,1-d][1,3]dioxin-3-one
CID 71580669
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
CID 12990582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1OC2OC(=O)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@]14[C@H]23.
What is the InChIKey of (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?
The InChIKey is ROHYJLCJKKOGCB-YTFUQOICSA-N. The full InChI is InChI=1S/C21H32O4/c1-19(2)9-5-10-20(3)13(19)8-11-21-14(20)7-6-12-15(21)17(24-16(12)22)25-18(21)23-4/h12-15,17-18H,5-11H2,1-4H3/t12-,13-,14+,15-,17?,18+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.48 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).