methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate

C22H35NO7S — CID 58112204

IUPACmethyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate
SMILESCCCCCC(O)[C@H]1C(=O)N[C@](C(=O)SCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C22H35NO7S/c1-4-5-7-12-15(24)17-19(27)23-22(21(17,2)29,20(28)31-13-16(25)30-3)18(26)14-10-8-6-9-11-14/h8,10,14-15,17-18,24,26,29H,4-7,9,11-13H2,1-3H3,(H,23,27)/t14-,15?,17+,18+,21+,22+/m1/s1
InChIKeySQHNFKFRWQOPKA-YXXHWVTJSA-N
MW457.59 g/mol
LogP1.31
Rot. Bonds10

About methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate

methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate (PubChem CID 58112204) has the molecular formula C22H35NO7S and a molecular weight of 457.59 g/mol. Its IUPAC name is methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate
PubChem CID58112204
Molecular FormulaC22H35NO7S
Molecular Weight457.59 g/mol
Exact Mass457.21
IUPAC Namemethyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate
SMILESCCCCCC(O)[C@H]1C(=O)N[C@](C(=O)SCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C22H35NO7S/c1-4-5-7-12-15(24)17-19(27)23-22(21(17,2)29,20(28)31-13-16(25)30-3)18(26)14-10-8-6-9-11-14/h8,10,14-15,17-18,24,26,29H,4-7,9,11-13H2,1-3H3,(H,23,27)/t14-,15?,17+,18+,21+,22+/m1/s1
InChIKeySQHNFKFRWQOPKA-YXXHWVTJSA-N
XLogP1.31
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate?
The IUPAC name of methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate (CID 58112204) is methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate is CCCCCC(O)[C@H]1C(=O)N[C@](C(=O)SCC(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate?
The InChIKey is SQHNFKFRWQOPKA-YXXHWVTJSA-N. The full InChI is InChI=1S/C22H35NO7S/c1-4-5-7-12-15(24)17-19(27)23-22(21(17,2)29,20(28)31-13-16(25)30-3)18(26)14-10-8-6-9-11-14/h8,10,14-15,17-18,24,26,29H,4-7,9,11-13H2,1-3H3,(H,23,27)/t14-,15?,17+,18+,21+,22+/m1/s1.
What are the key properties of methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate?
methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate has a molecular weight of 457.59 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(1-hydroxyhexyl)-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylacetate is sourced from PubChem (CID 58112204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).