(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C20H27IO2S — CID 15705127

IUPAC(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1C[C@@](CCCCCCC/C=C/I)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C20H27IO2S/c1-17-16-20(19(22)23-17,24-18-12-8-7-9-13-18)14-10-5-3-2-4-6-11-15-21/h7-9,11-13,15,17H,2-6,10,14,16H2,1H3/b15-11+/t17-,20+/m0/s1
InChIKeyKSLAXFOKWNWUJM-PNMKSGFKSA-N
MW458.41 g/mol
LogP6.53
Rot. Bonds10

About (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 15705127) has the molecular formula C20H27IO2S and a molecular weight of 458.41 g/mol. Its IUPAC name is (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
PubChem CID15705127
Molecular FormulaC20H27IO2S
Molecular Weight458.41 g/mol
Exact Mass458.08
IUPAC Name(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one
SMILESC[C@H]1C[C@@](CCCCCCC/C=C/I)(Sc2ccccc2)C(=O)O1
InChIInChI=1S/C20H27IO2S/c1-17-16-20(19(22)23-17,24-18-12-8-7-9-13-18)14-10-5-3-2-4-6-11-15-21/h7-9,11-13,15,17H,2-6,10,14,16H2,1H3/b15-11+/t17-,20+/m0/s1
InChIKeyKSLAXFOKWNWUJM-PNMKSGFKSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-4-(2-oct-7-enoxyethyl)-3-prop-2-enyl-5-propyloxolan-2-one
CID 44580281
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1R,11Z,14S,17R)-14-(benzenesulfonyl)-17-propyl-4,16-dioxabicyclo[12.3.0]heptadec-11-en-15-one
CID 44580282
3-(4-Methylpent-3-enyl)-4-(2-methylprop-1-enyl)-3-phenylsulfanyloxolan-2-one
CID 395711

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The IUPAC name of (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 15705127) is (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one.
What is the SMILES notation for (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The canonical SMILES for (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is C[C@H]1C[C@@](CCCCCCC/C=C/I)(Sc2ccccc2)C(=O)O1.
What is the InChIKey of (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
The InChIKey is KSLAXFOKWNWUJM-PNMKSGFKSA-N. The full InChI is InChI=1S/C20H27IO2S/c1-17-16-20(19(22)23-17,24-18-12-8-7-9-13-18)14-10-5-3-2-4-6-11-15-21/h7-9,11-13,15,17H,2-6,10,14,16H2,1H3/b15-11+/t17-,20+/m0/s1.
What are the key properties of (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one?
(3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 458.41 g/mol, XLogP of 6.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(E)-9-iodonon-8-enyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 15705127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).