methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate

C27H38O5S — CID 139090282

IUPACmethyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H](C(C)C)C(=O)[C@H]1[S@@](=O)c1ccccc1
InChIInChI=1S/C27H38O5S/c1-18(2)23-15-14-19(3)10-9-11-20(4)16-21(28)17-24(27(30)32-5)26(25(23)29)33(31)22-12-7-6-8-13-22/h6-8,10,12-13,18,20,23-24,26H,9,11,14-17H2,1-5H3/b19-10+/t20-,23-,24-,26-,33-/m0/s1
InChIKeyYLNQLFZDDRUOLA-FIOCXSINSA-N
MW474.66 g/mol
LogP5.30
Rot. Bonds4

About methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate

methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate (PubChem CID 139090282) has the molecular formula C27H38O5S and a molecular weight of 474.66 g/mol. Its IUPAC name is methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate
PubChem CID139090282
Molecular FormulaC27H38O5S
Molecular Weight474.66 g/mol
Exact Mass474.24
IUPAC Namemethyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H](C(C)C)C(=O)[C@H]1[S@@](=O)c1ccccc1
InChIInChI=1S/C27H38O5S/c1-18(2)23-15-14-19(3)10-9-11-20(4)16-21(28)17-24(27(30)32-5)26(25(23)29)33(31)22-12-7-6-8-13-22/h6-8,10,12-13,18,20,23-24,26H,9,11,14-17H2,1-5H3/b19-10+/t20-,23-,24-,26-,33-/m0/s1
InChIKeyYLNQLFZDDRUOLA-FIOCXSINSA-N
XLogP5.30
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate?
The IUPAC name of methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate (CID 139090282) is methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate is COC(=O)[C@H]1CC(=O)C[C@@H](C)CC/C=C(\C)CC[C@@H](C(C)C)C(=O)[C@H]1[S@@](=O)c1ccccc1.
What is the InChIKey of methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate?
The InChIKey is YLNQLFZDDRUOLA-FIOCXSINSA-N. The full InChI is InChI=1S/C27H38O5S/c1-18(2)23-15-14-19(3)10-9-11-20(4)16-21(28)17-24(27(30)32-5)26(25(23)29)33(31)22-12-7-6-8-13-22/h6-8,10,12-13,18,20,23-24,26H,9,11,14-17H2,1-5H3/b19-10+/t20-,23-,24-,26-,33-/m0/s1.
What are the key properties of methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate?
methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate has a molecular weight of 474.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S,7E,11S)-7,11-dimethyl-3,13-dioxo-2-[(R)-phenylsulfinyl]-4-propan-2-ylcyclotetradec-7-ene-1-carboxylate is sourced from PubChem (CID 139090282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).