[(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

C21H26O7 — CID 153274259

IUPAC[(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
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(OC(C)=O)[C@H]1C=O)COC3=O
InChIInChI=1S/C21H26O7/c1-11-13-4-5-14-20(10-27-18(26)21(14,8-13)17(11)25)7-6-16(24)19(3,15(20)9-22)28-12(2)23/h9,13-16,24H,1,4-8,10H2,2-3H3/t13-,14+,15-,16+,19+,20-,21+/m1/s1
InChIKeyBITAPDGIJZCPPW-PBPLUTGRSA-N
MW390.43 g/mol
LogP1.36
Rot. Bonds2

About [(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

[(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 (PubChem CID 153274259) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID153274259
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(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
SMILESC=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(OC(C)=O)[C@H]1C=O)COC3=O
InChIInChI=1S/C21H26O7/c1-11-13-4-5-14-20(10-27-18(26)21(14,8-13)17(11)25)7-6-16(24)19(3,15(20)9-22)28-12(2)23/h9,13-16,24H,1,4-8,10H2,2-3H3/t13-,14+,15-,16+,19+,20-,21+/m1/s1
InChIKeyBITAPDGIJZCPPW-PBPLUTGRSA-N
XLogP1.36
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,2'R,5R,6S,9R)-2'-(hydroxymethyl)-2'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,6'-cyclohexane]-1'-yl]methyl 4-bromobenzoate
CID 10256481
[(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
(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,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
(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
(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
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 14605568
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)[C@@](C)(OC(C)=O)[C@H]1C=O)COC3=O.
What is the InChIKey of [(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?
The InChIKey is BITAPDGIJZCPPW-PBPLUTGRSA-N. The full InChI is InChI=1S/C21H26O7/c1-11-13-4-5-14-20(10-27-18(26)21(14,8-13)17(11)25)7-6-16(24)19(3,15(20)9-22)28-12(2)23/h9,13-16,24H,1,4-8,10H2,2-3H3/t13-,14+,15-,16+,19+,20-,21+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 390.43 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 153274259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).