methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate

C24H32O6S — CID 11733052

IUPACmethyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C24H32O6S/c1-15-8-4-3-5-9-16-12-17(25)13-19(16)23(27)21(14-22(26)30-15)31-20-11-7-6-10-18(20)24(28)29-2/h5-7,9-11,15-17,19,21,23,25,27H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,19+,21+,23-/m0/s1
InChIKeyBTPZWKMKNMOYLO-RSJWERRTSA-N
MW448.58 g/mol
LogP3.74
Rot. Bonds3

About methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate

methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate (PubChem CID 11733052) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate
PubChem CID11733052
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Namemethyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate
SMILESCOC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O
InChIInChI=1S/C24H32O6S/c1-15-8-4-3-5-9-16-12-17(25)13-19(16)23(27)21(14-22(26)30-15)31-20-11-7-6-10-18(20)24(28)29-2/h5-7,9-11,15-17,19,21,23,25,27H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,19+,21+,23-/m0/s1
InChIKeyBTPZWKMKNMOYLO-RSJWERRTSA-N
XLogP3.74
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate?
The IUPAC name of methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate (CID 11733052) is methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate.
What is the SMILES notation for methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate?
The canonical SMILES for methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate is COC(=O)c1ccccc1S[C@@H]1CC(=O)O[C@@H](C)CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O.
What is the InChIKey of methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate?
The InChIKey is BTPZWKMKNMOYLO-RSJWERRTSA-N. The full InChI is InChI=1S/C24H32O6S/c1-15-8-4-3-5-9-16-12-17(25)13-19(16)23(27)21(14-22(26)30-15)31-20-11-7-6-10-18(20)24(28)29-2/h5-7,9-11,15-17,19,21,23,25,27H,3-4,8,12-14H2,1-2H3/b9-5+/t15-,16+,17-,19+,21+,23-/m0/s1.
What are the key properties of methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate?
methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate has a molecular weight of 448.58 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]benzoate is sourced from PubChem (CID 11733052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).