[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate

C19H20O4S2 — CID 102124110

IUPAC[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C3CSC[C@@]14C=C[C@H](O4)[C@@H]2[C@@H](Sc1ccccc1)O3
InChIInChI=1S/C19H20O4S2/c1-12(20)21-10-19-15-9-24-11-18(19)8-7-14(23-18)16(19)17(22-15)25-13-5-3-2-4-6-13/h2-8,14-17H,9-11H2,1H3/t14-,15?,16+,17+,18-,19-/m0/s1
InChIKeyNAHNDYXAFQZFII-RPBXJUQNSA-N
MW376.50 g/mol
LogP3.12
Rot. Bonds4

About [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate

[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate (PubChem CID 102124110) has the molecular formula C19H20O4S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate
PubChem CID102124110
Molecular FormulaC19H20O4S2
Molecular Weight376.50 g/mol
Exact Mass376.08
IUPAC Name[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C3CSC[C@@]14C=C[C@H](O4)[C@@H]2[C@@H](Sc1ccccc1)O3
InChIInChI=1S/C19H20O4S2/c1-12(20)21-10-19-15-9-24-11-18(19)8-7-14(23-18)16(19)17(22-15)25-13-5-3-2-4-6-13/h2-8,14-17H,9-11H2,1H3/t14-,15?,16+,17+,18-,19-/m0/s1
InChIKeyNAHNDYXAFQZFII-RPBXJUQNSA-N
XLogP3.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate with MolForge

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Related Compounds

(3'aS,6'aS)-5,5-dimethyl-6'a-(phenylsulfanylmethyl)spiro[1,3-dioxane-2,4'-3,3a-dihydrocyclopenta[b]furan]-2'-one
CID 10360272

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate?
The IUPAC name of [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate (CID 102124110) is [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate.
What is the SMILES notation for [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate?
The canonical SMILES for [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate is CC(=O)OC[C@@]12C3CSC[C@@]14C=C[C@H](O4)[C@@H]2[C@@H](Sc1ccccc1)O3.
What is the InChIKey of [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate?
The InChIKey is NAHNDYXAFQZFII-RPBXJUQNSA-N. The full InChI is InChI=1S/C19H20O4S2/c1-12(20)21-10-19-15-9-24-11-18(19)8-7-14(23-18)16(19)17(22-15)25-13-5-3-2-4-6-13/h2-8,14-17H,9-11H2,1H3/t14-,15?,16+,17+,18-,19-/m0/s1.
What are the key properties of [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate?
[(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate has a molecular weight of 376.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5R,6R,12S)-6-phenylsulfanyl-7,13-dioxa-10-thiatetracyclo[6.3.1.11,4.05,12]tridec-2-en-12-yl]methyl acetate is sourced from PubChem (CID 102124110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).