2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate

C25H28O10 — CID 169440948

IUPAC2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate
SMILESC=C1C[C@]23C[C@@]1(OC(=O)C(=O)OC)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H28O10/c1-12-10-23-11-24(12,34-20(29)19(28)32-5)8-6-14(23)25-9-7-15(33-13(2)26)22(3,21(30)35-25)17(25)16(23)18(27)31-4/h7,9,14-17H,1,6,8,10-11H2,2-5H3/t14-,15+,16-,17-,22-,23+,24+,25-/m1/s1
InChIKeyHHVOUWKDAJOLLT-FJKXWUSUSA-N
MW488.49 g/mol
LogP1.41
Rot. Bonds3

About 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate

2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate (PubChem CID 169440948) has the molecular formula C25H28O10 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate
PubChem CID169440948
Molecular FormulaC25H28O10
Molecular Weight488.49 g/mol
Exact Mass488.17
IUPAC Name2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate
SMILESC=C1C[C@]23C[C@@]1(OC(=O)C(=O)OC)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C25H28O10/c1-12-10-23-11-24(12,34-20(29)19(28)32-5)8-6-14(23)25-9-7-15(33-13(2)26)22(3,21(30)35-25)17(25)16(23)18(27)31-4/h7,9,14-17H,1,6,8,10-11H2,2-5H3/t14-,15+,16-,17-,22-,23+,24+,25-/m1/s1
InChIKeyHHVOUWKDAJOLLT-FJKXWUSUSA-N
XLogP1.41
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate (CID 169440948) is 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate is C=C1C[C@]23C[C@@]1(OC(=O)C(=O)OC)CC[C@H]2[C@@]12C=C[C@H](OC(C)=O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate?
The InChIKey is HHVOUWKDAJOLLT-FJKXWUSUSA-N. The full InChI is InChI=1S/C25H28O10/c1-12-10-23-11-24(12,34-20(29)19(28)32-5)8-6-14(23)25-9-7-15(33-13(2)26)22(3,21(30)35-25)17(25)16(23)18(27)31-4/h7,9,14-17H,1,6,8,10-11H2,2-5H3/t14-,15+,16-,17-,22-,23+,24+,25-/m1/s1.
What are the key properties of 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate?
2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate has a molecular weight of 488.49 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(1R,2R,5S,8S,9S,10R,11S,12S)-12-acetyloxy-9-methoxycarbonyl-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-en-5-yl] 1-O-methyl oxalate is sourced from PubChem (CID 169440948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).