[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate

C22H26O6 — CID 16655292

IUPAC[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](OC(C)=O)C3=O
InChIInChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,18(10)25)19(26)16(28-11(2)23)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17H,1,5-9H2,2-4H3/t12-,13-,15+,16+,17-,21+,22-/m1/s1
InChIKeyRWLBDFFGRWITFV-GAPSRWTLSA-N
MW386.44 g/mol
LogP2.04
Rot. Bonds1

About [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate

[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate (PubChem CID 16655292) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
PubChem CID16655292
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](OC(C)=O)C3=O
InChIInChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,18(10)25)19(26)16(28-11(2)23)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17H,1,5-9H2,2-4H3/t12-,13-,15+,16+,17-,21+,22-/m1/s1
InChIKeyRWLBDFFGRWITFV-GAPSRWTLSA-N
XLogP2.04
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate with MolForge

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Related Compounds

[(1S,2S,7R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate
CID 171156795
(1S,2S,5R,8S,10S,11R,13R)-7,10-dihydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-9,16-dione
CID 101222267
(1S,2S,5R,6S,8S,10S,11R,13S)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione
CID 11824597
[(1S,1'R,3'S,5S,6S,6'S,9R)-3'-acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
CID 163191348
[(1S,1'S,2'S,5R,6S,6'S,9R)-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl] acetate
CID 153274259
(1S,8R,12R,13S)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 154790684
(1S,4S,8R,9R,11S,13S,16S)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 127030578
11-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 72786546
(1S,4S,8R,9R,11R,12R,13S,16R)-9-hydroxy-11-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
CID 11199733
methyl (1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 57380839
(1R,2R,5S,8R,9R,10R,11S,15R)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 125463152
(1S,2S,5S,8S,9R,10S,11R,15S)-9,10,15-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 124636605

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate?
The IUPAC name of [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate (CID 16655292) is [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate?
The canonical SMILES for [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](OC(C)=O)C3=O.
What is the InChIKey of [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate?
The InChIKey is RWLBDFFGRWITFV-GAPSRWTLSA-N. The full InChI is InChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,18(10)25)19(26)16(28-11(2)23)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-17H,1,5-9H2,2-4H3/t12-,13-,15+,16+,17-,21+,22-/m1/s1.
What are the key properties of [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate?
[(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate has a molecular weight of 386.44 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,8S,10S,11R,13S)-12,12-dimethyl-6-methylidene-7,9,16-trioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate is sourced from PubChem (CID 16655292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).