[(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] pentanoate

C27H36O8 — CID 71716718

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] pentanoate
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)CCCC
InChIInChI=1S/C27H36O8/c1-6-7-8-21(30)35-23-17-9-10-18-26(14-33-24(32)27(18,23)22(31)15(17)2)19(13-28)25(4,5)12-11-20(26)34-16(3)29/h13,17-20,23H,2,6-12,14H2,1,3-5H3/t17-,18+,19-,20+,23-,26+,27+/m1/s1
InChIKeyUXDLLFADERCTHO-DSNFDFNESA-N
MW488.58 g/mol
LogP3.35
Rot. Bonds6

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] pentanoate

[(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] pentanoate (PubChem CID 71716718) has the molecular formula C27H36O8 and a molecular weight of 488.58 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] pentanoate.

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] pentanoate
PubChem CID71716718
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
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] pentanoate
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)CCCC
InChIInChI=1S/C27H36O8/c1-6-7-8-21(30)35-23-17-9-10-18-26(14-33-24(32)27(18,23)22(31)15(17)2)19(13-28)25(4,5)12-11-20(26)34-16(3)29/h13,17-20,23H,2,6-12,14H2,1,3-5H3/t17-,18+,19-,20+,23-,26+,27+/m1/s1
InChIKeyUXDLLFADERCTHO-DSNFDFNESA-N
XLogP3.35
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 53.35
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] pentanoate 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] pentanoate?
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] pentanoate (CID 71716718) 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] pentanoate.
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] pentanoate?
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] pentanoate 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)CCCC.
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] pentanoate?
The InChIKey is UXDLLFADERCTHO-DSNFDFNESA-N. The full InChI is InChI=1S/C27H36O8/c1-6-7-8-21(30)35-23-17-9-10-18-26(14-33-24(32)27(18,23)22(31)15(17)2)19(13-28)25(4,5)12-11-20(26)34-16(3)29/h13,17-20,23H,2,6-12,14H2,1,3-5H3/t17-,18+,19-,20+,23-,26+,27+/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] pentanoate?
[(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] pentanoate has a molecular weight of 488.58 g/mol, XLogP of 3.35, 6 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] pentanoate is sourced from PubChem (CID 71716718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).