acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

C18H18O3S — CID 134881494

IUPACacetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(=O)OC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H18O3S/c1-10(19)21-18(20)16-14-11-7-8-12(9-11)15(14)17(16)22-13-5-3-2-4-6-13/h2-8,11-12,14-17H,9H2,1H3/t11-,12+,14-,15+,16?,17?/m0/s1
InChIKeyBNMDNMYYSANWNL-RHGRJXFHSA-N
MW314.41 g/mol
LogP3.31
Rot. Bonds3

About acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate

acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (PubChem CID 134881494) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.

Molecular Properties

Compound Nameacetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
PubChem CID134881494
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Nameacetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
SMILESCC(=O)OC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C18H18O3S/c1-10(19)21-18(20)16-14-11-7-8-12(9-11)15(14)17(16)22-13-5-3-2-4-6-13/h2-8,11-12,14-17H,9H2,1H3/t11-,12+,14-,15+,16?,17?/m0/s1
InChIKeyBNMDNMYYSANWNL-RHGRJXFHSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
Ethyl(5r/s,6r/s)-6-{[(4 fluorophenyl)sulfanyl]methyl}spiro[2.4]-heptane-5-carboxylate
CID 69319826
Ethyl 4-(4-methylphenyl)sulfanyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 73060224
methyl (2R)-2-[(1S)-3-methyl-2-(phenylsulfanylmethyl)cyclopent-2-en-1-yl]propanoate
CID 134866212
methyl 2-oxo-2-[(1R,2S,5R,6S)-4-phenylsulfanyl-3-tricyclo[4.2.1.02,5]non-7-enyl]acetate
CID 134881495
methyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 134881638
Dimethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 135010749
cis-dimethyl (2R,3S)-2-pentyl-3-(phenylsulfanylmethyl)-4-propylcyclopentane-1,1-dicarboxylate
CID 135010750
methyl (5S)-2-ethyl-7-phenylsulfanyl-5-propan-2-ylhept-6-enoate
CID 166446055
(3S,3aS,5R,6aS)-3-(2,2-dimethylpropyl)-5-(phenylsulfanylmethyl)-6a-prop-2-enyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15258087
Diethyl 3-ethyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376303
cis-dimethyl (2R,3R)-4,4-dimethyl-3-(phenylsulfanylmethyl)-2-propan-2-ylcyclopentane-1,1-dicarboxylate
CID 101376304

Frequently Asked Questions

What is the IUPAC name of acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The IUPAC name of acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate (CID 134881494) is acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate.
What is the SMILES notation for acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The canonical SMILES for acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is CC(=O)OC(=O)C1C(Sc2ccccc2)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
The InChIKey is BNMDNMYYSANWNL-RHGRJXFHSA-N. The full InChI is InChI=1S/C18H18O3S/c1-10(19)21-18(20)16-14-11-7-8-12(9-11)15(14)17(16)22-13-5-3-2-4-6-13/h2-8,11-12,14-17H,9H2,1H3/t11-,12+,14-,15+,16?,17?/m0/s1.
What are the key properties of acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate?
acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate has a molecular weight of 314.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (1R,2S,5R,6S)-4-phenylsulfanyltricyclo[4.2.1.02,5]non-7-ene-3-carboxylate is sourced from PubChem (CID 134881494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).