[(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

C25H32O8 — CID 71716717

IUPAC[(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
SMILESC=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)CC
InChIInChI=1S/C25H32O8/c1-6-19(28)33-21-15-7-8-16-24(12-31-22(30)25(16,21)20(29)13(15)2)17(11-26)23(4,5)10-9-18(24)32-14(3)27/h11,15-18,21H,2,6-10,12H2,1,3-5H3/t15-,16+,17-,18+,21-,24+,25+/m1/s1
InChIKeyNMYHWWBNJBMMEH-YPNYEIRWSA-N
MW460.52 g/mol
LogP2.57
Rot. Bonds4

About [(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

[(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 (PubChem CID 71716717) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71716717
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[(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
SMILESC=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)CC
InChIInChI=1S/C25H32O8/c1-6-19(28)33-21-15-7-8-16-24(12-31-22(30)25(16,21)20(29)13(15)2)17(11-26)23(4,5)10-9-18(24)32-14(3)27/h11,15-18,21H,2,6-10,12H2,1,3-5H3/t15-,16+,17-,18+,21-,24+,25+/m1/s1
InChIKeyNMYHWWBNJBMMEH-YPNYEIRWSA-N
XLogP2.57
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)CC.
What is the InChIKey of [(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?
The InChIKey is NMYHWWBNJBMMEH-YPNYEIRWSA-N. The full InChI is InChI=1S/C25H32O8/c1-6-19(28)33-21-15-7-8-16-24(12-31-22(30)25(16,21)20(29)13(15)2)17(11-26)23(4,5)10-9-18(24)32-14(3)27/h11,15-18,21H,2,6-10,12H2,1,3-5H3/t15-,16+,17-,18+,21-,24+,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 460.52 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71716717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).