[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate

C30H34O9 — CID 122187819

IUPAC[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate
SMILESC/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccco3)[C@H]3[C@@H](OC(=O)c4ccco4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C30H34O9/c1-16-13-19-18(28(19,3)4)9-10-29(15-37-29)25(39-27(33)21-8-6-12-36-21)22-23(17(2)14-30(22,34)24(16)31)38-26(32)20-7-5-11-35-20/h5-8,11-13,17-19,22-23,25,34H,9-10,14-15H2,1-4H3/b16-13+/t17-,18-,19+,22+,23-,25+,29-,30+/m0/s1
InChIKeyURAZXHSZILXOGX-RYIKTBCASA-N
MW538.59 g/mol
LogP4.36
Rot. Bonds4

About [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate

[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate (PubChem CID 122187819) has the molecular formula C30H34O9 and a molecular weight of 538.59 g/mol. Its IUPAC name is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate
PubChem CID122187819
Molecular FormulaC30H34O9
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate
SMILESC/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccco3)[C@H]3[C@@H](OC(=O)c4ccco4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C30H34O9/c1-16-13-19-18(28(19,3)4)9-10-29(15-37-29)25(39-27(33)21-8-6-12-36-21)22-23(17(2)14-30(22,34)24(16)31)38-26(32)20-7-5-11-35-20/h5-8,11-13,17-19,22-23,25,34H,9-10,14-15H2,1-4H3/b16-13+/t17-,18-,19+,22+,23-,25+,29-,30+/m0/s1
InChIKeyURAZXHSZILXOGX-RYIKTBCASA-N
XLogP4.36
TPSA128.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate?
The IUPAC name of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate (CID 122187819) is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate.
What is the SMILES notation for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate?
The canonical SMILES for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate is C/C1=C\[C@@H]2[C@H](CC[C@]3(CO3)[C@H](OC(=O)c3ccco3)[C@H]3[C@@H](OC(=O)c4ccco4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C.
What is the InChIKey of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate?
The InChIKey is URAZXHSZILXOGX-RYIKTBCASA-N. The full InChI is InChI=1S/C30H34O9/c1-16-13-19-18(28(19,3)4)9-10-29(15-37-29)25(39-27(33)21-8-6-12-36-21)22-23(17(2)14-30(22,34)24(16)31)38-26(32)20-7-5-11-35-20/h5-8,11-13,17-19,22-23,25,34H,9-10,14-15H2,1-4H3/b16-13+/t17-,18-,19+,22+,23-,25+,29-,30+/m0/s1.
What are the key properties of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate?
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate has a molecular weight of 538.59 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate is sourced from PubChem (CID 122187819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).