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

C31H38O8 — CID 15479843

IUPAC[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C
InChIInChI=1S/C31H38O8/c1-17-14-23-22(29(23,5)6)12-13-30(16-36-30)27(37-19(3)32)24-25(38-28(35)21-10-8-7-9-11-21)18(2)15-31(24,26(17)34)39-20(4)33/h7-11,14,18,22-25,27H,12-13,15-16H2,1-6H3/b17-14+/t18-,22-,23+,24+,25-,27+,30-,31+/m0/s1
InChIKeySWZRPMGMXIIIOC-QBBSFLMLSA-N
MW538.64 g/mol
LogP4.45
Rot. Bonds4

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

[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate (PubChem CID 15479843) has the molecular formula C31H38O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate.

Molecular Properties

Compound Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate
PubChem CID15479843
Molecular FormulaC31H38O8
Molecular Weight538.64 g/mol
Exact Mass538.26
IUPAC Name[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate
SMILESCC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)C2(C)C
InChIInChI=1S/C31H38O8/c1-17-14-23-22(29(23,5)6)12-13-30(16-36-30)27(37-19(3)32)24-25(38-28(35)21-10-8-7-9-11-21)18(2)15-31(24,26(17)34)39-20(4)33/h7-11,14,18,22-25,27H,12-13,15-16H2,1-6H3/b17-14+/t18-,22-,23+,24+,25-,27+,30-,31+/m0/s1
InChIKeySWZRPMGMXIIIOC-QBBSFLMLSA-N
XLogP4.45
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate 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)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate?
The IUPAC name of [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate (CID 15479843) is [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate.
What is the SMILES notation for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate?
The canonical SMILES for [(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate is CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13CO3)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)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate?
The InChIKey is SWZRPMGMXIIIOC-QBBSFLMLSA-N. The full InChI is InChI=1S/C31H38O8/c1-17-14-23-22(29(23,5)6)12-13-30(16-36-30)27(37-19(3)32)24-25(38-28(35)21-10-8-7-9-11-21)18(2)15-31(24,26(17)34)39-20(4)33/h7-11,14,18,22-25,27H,12-13,15-16H2,1-6H3/b17-14+/t18-,22-,23+,24+,25-,27+,30-,31+/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)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate?
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate has a molecular weight of 538.64 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] benzoate is sourced from PubChem (CID 15479843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).