[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate

C24H30O9 — CID 163012346

IUPAC[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
SMILESC=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@@](C)(COC(C)=O)[C@H]1C=O
InChIInChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16+,17+,18-,19-,22-,23+,24-/m0/s1
InChIKeyDESXTEYYECQGPC-QVCHTXSKSA-N
MW462.50 g/mol
LogP1.15
Rot. Bonds4

About [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate

[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate (PubChem CID 163012346) has the molecular formula C24H30O9 and a molecular weight of 462.50 g/mol. Its IUPAC name is [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
PubChem CID163012346
Molecular FormulaC24H30O9
Molecular Weight462.50 g/mol
Exact Mass462.19
IUPAC Name[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate
SMILESC=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@@](C)(COC(C)=O)[C@H]1C=O
InChIInChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16+,17+,18-,19-,22-,23+,24-/m0/s1
InChIKeyDESXTEYYECQGPC-QVCHTXSKSA-N
XLogP1.15
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate with MolForge

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Related Compounds

(3'-formyl-7-hydroxy-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl) acetate
CID 162850964
[(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'R,3'S,5R,6S,7S,9R,11R)-3'-acetyloxy-7,11-dihydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
CID 52914682
[(1S,9R)-11-hydroxy-8-(hydroxymethyl)-7,7-dimethyl-14-methylidene-2,15-dioxo-3-oxatetracyclo[11.2.1.01,10.04,9]hexadecan-9-yl]methyl acetate
CID 146159850
[(1S,2S,3R,5R,8S,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70698031
[(1S,2S,3R,5S,8R,9S,10S,11R,12R,15S)-3,9,10,15-tetrahydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 177449385
(1S,1'R,5R,6S,6'S,7R,9S)-7-hydroxy-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-carbaldehyde
CID 153274314
[(1R,4R,9S,10S,11S,13S)-11-hydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 12040981
[(1R,2S,3R,5R,8S,9S,10S,11R,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 70697969
[(1R,2S,3R,5S,8S,9S,10S,11R,12R,15R)-3-acetyloxy-9,10,15-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 102317170
[(1R,2'R,4'S,5S,6S,9R,12R)-4'-acetyloxy-2'-formyl-1',1'-dimethyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-12-yl] propanoate
CID 71716717
[(1S,2S,5S,8R,9R,10S,11R,12R,15S,18R)-15-acetyloxy-9,10,18-trihydroxy-12-methyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
CID 25023159

Frequently Asked Questions

What is the IUPAC name of [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate?
The IUPAC name of [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate (CID 163012346) is [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate.
What is the SMILES notation for [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate?
The canonical SMILES for [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate is C=C1C(=O)[C@@]23C[C@@H]1C[C@@H](O)[C@@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CC[C@@](C)(COC(C)=O)[C@H]1C=O.
What is the InChIKey of [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate?
The InChIKey is DESXTEYYECQGPC-QVCHTXSKSA-N. The full InChI is InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(8-15,20(12)29)21(30)32-11-24(19)17(9-25)22(4,10-31-13(2)26)6-5-18(24)33-14(3)27/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16+,17+,18-,19-,22-,23+,24-/m0/s1.
What are the key properties of [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate?
[(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate has a molecular weight of 462.50 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,1'R,2'R,4'S,5S,6R,7R,9R)-4'-acetyloxy-2'-formyl-7-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate is sourced from PubChem (CID 163012346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).