(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one

C26H35FO4S — CID 54266689

IUPAC(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCCOC1C=C(c2ccc(SCC)c(F)c2)C(C=C[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C26H35FO4S/c1-5-11-30-20-15-21(17-7-10-24(32-6-2)23(27)12-17)22(26(3,4)16-20)9-8-19-13-18(28)14-25(29)31-19/h7-10,12,15,18-20,22,28H,5-6,11,13-14,16H2,1-4H3/t18-,19-,20?,22?/m1/s1
InChIKeyRHGCGEPRXZQIKX-NDUMYTTKSA-N
MW462.63 g/mol
LogP5.79
Rot. Bonds8

About (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 54266689) has the molecular formula C26H35FO4S and a molecular weight of 462.63 g/mol. Its IUPAC name is (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID54266689
Molecular FormulaC26H35FO4S
Molecular Weight462.63 g/mol
Exact Mass462.22
IUPAC Name(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCCCOC1C=C(c2ccc(SCC)c(F)c2)C(C=C[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1
InChIInChI=1S/C26H35FO4S/c1-5-11-30-20-15-21(17-7-10-24(32-6-2)23(27)12-17)22(26(3,4)16-20)9-8-19-13-18(28)14-25(29)31-19/h7-10,12,15,18-20,22,28H,5-6,11,13-14,16H2,1-4H3/t18-,19-,20?,22?/m1/s1
InChIKeyRHGCGEPRXZQIKX-NDUMYTTKSA-N
XLogP5.79
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 54266689) is (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one is CCCOC1C=C(c2ccc(SCC)c(F)c2)C(C=C[C@@H]2C[C@@H](O)CC(=O)O2)C(C)(C)C1.
What is the InChIKey of (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is RHGCGEPRXZQIKX-NDUMYTTKSA-N. The full InChI is InChI=1S/C26H35FO4S/c1-5-11-30-20-15-21(17-7-10-24(32-6-2)23(27)12-17)22(26(3,4)16-20)9-8-19-13-18(28)14-25(29)31-19/h7-10,12,15,18-20,22,28H,5-6,11,13-14,16H2,1-4H3/t18-,19-,20?,22?/m1/s1.
What are the key properties of (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 462.63 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[2-[2-(4-ethylsulfanyl-3-fluorophenyl)-6,6-dimethyl-4-propoxycyclohex-2-en-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54266689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).