[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate

C31H44O8 — CID 162969086

IUPAC[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@H]([C@@H]3O[C@@H]3[C@@]3(CCC(=O)O3)[C@H]2C)[C@H]2CC[C@@H]([C@H](C)[C@H]3C[C@@]4(C)O[C@@](C)(O3)OC4(C)C)[C@]12C
InChIInChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1
InChIKeyJFZWPMXWDBVHDW-UAELNIRMSA-N
MW544.69 g/mol
LogP4.68
Rot. Bonds3

About [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate

[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate (PubChem CID 162969086) has the molecular formula C31H44O8 and a molecular weight of 544.69 g/mol. Its IUPAC name is [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
PubChem CID162969086
Molecular FormulaC31H44O8
Molecular Weight544.69 g/mol
Exact Mass544.30
IUPAC Name[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate
SMILESCC(=O)O[C@H]1C=C2[C@H]([C@@H]3O[C@@H]3[C@@]3(CCC(=O)O3)[C@H]2C)[C@H]2CC[C@@H]([C@H](C)[C@H]3C[C@@]4(C)O[C@@](C)(O3)OC4(C)C)[C@]12C
InChIInChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1
InChIKeyJFZWPMXWDBVHDW-UAELNIRMSA-N
XLogP4.68
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.69
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate?
The IUPAC name of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate (CID 162969086) is [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate?
The canonical SMILES for [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate is CC(=O)O[C@H]1C=C2[C@H]([C@@H]3O[C@@H]3[C@@]3(CCC(=O)O3)[C@H]2C)[C@H]2CC[C@@H]([C@H](C)[C@H]3C[C@@]4(C)O[C@@](C)(O3)OC4(C)C)[C@]12C.
What is the InChIKey of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate?
The InChIKey is JFZWPMXWDBVHDW-UAELNIRMSA-N. The full InChI is InChI=1S/C31H44O8/c1-15(21-14-28(6)27(4,5)38-30(8,36-21)39-28)19-9-10-20-24-18(13-22(29(19,20)7)34-17(3)32)16(2)31(26-25(24)35-26)12-11-23(33)37-31/h13,15-16,19-22,24-26H,9-12,14H2,1-8H3/t15-,16-,19-,20+,21+,22-,24-,25-,26-,28+,29-,30-,31+/m0/s1.
What are the key properties of [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate?
[(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate has a molecular weight of 544.69 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6S,7S,10S,11R,12S,14S)-6,10-dimethyl-5'-oxo-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,2'-oxolane]-7-yl] acetate is sourced from PubChem (CID 162969086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).