[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C26H36O7S — CID 146173259

IUPAC[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C26H36O7S/c1-17(8-6-13-26(5,31)22-9-7-15-34-22)24-18(2)10-11-21(32-19(3)27)25(4,30)14-12-20(28)16-23(29)33-24/h6-11,13,15,18,20-21,24,28,30-31H,12,14,16H2,1-5H3/b11-10+,13-6+,17-8+/t18-,20+,21+,24+,25+,26?/m0/s1
InChIKeyJZLFAZXAZDLEBA-CCOXIZPNSA-N
MW492.63 g/mol
LogP3.79
Rot. Bonds5

About [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 146173259) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID146173259
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Name[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIInChI=1S/C26H36O7S/c1-17(8-6-13-26(5,31)22-9-7-15-34-22)24-18(2)10-11-21(32-19(3)27)25(4,30)14-12-20(28)16-23(29)33-24/h6-11,13,15,18,20-21,24,28,30-31H,12,14,16H2,1-5H3/b11-10+,13-6+,17-8+/t18-,20+,21+,24+,25+,26?/m0/s1
InChIKeyJZLFAZXAZDLEBA-CCOXIZPNSA-N
XLogP3.79
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 146173259) is [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CC(=O)O[C@@H]1/C=C/[C@H](C)[C@@H](/C(C)=C/C=C/C(C)(O)c2cccs2)OC(=O)C[C@H](O)CC[C@@]1(C)O.
What is the InChIKey of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is JZLFAZXAZDLEBA-CCOXIZPNSA-N. The full InChI is InChI=1S/C26H36O7S/c1-17(8-6-13-26(5,31)22-9-7-15-34-22)24-18(2)10-11-21(32-19(3)27)25(4,30)14-12-20(28)16-23(29)33-24/h6-11,13,15,18,20-21,24,28,30-31H,12,14,16H2,1-5H3/b11-10+,13-6+,17-8+/t18-,20+,21+,24+,25+,26?/m0/s1.
What are the key properties of [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 492.63 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6R,7R,10R)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-6-thiophen-2-ylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 146173259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).