(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene

C18H27FO — CID 118018328

IUPAC(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
SMILESC=C[C@H]1CC(C)=C(C2=CC[C@H](F)CC2)[C@@H](OC(C)C)C1
InChIInChI=1S/C18H27FO/c1-5-14-10-13(4)18(17(11-14)20-12(2)3)15-6-8-16(19)9-7-15/h5-6,12,14,16-17H,1,7-11H2,2-4H3/t14-,16-,17-/m0/s1
InChIKeyJKGMWKQUSKRNMJ-XIRDDKMYSA-N
MW278.41 g/mol
LogP5.14
Rot. Bonds4

About (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene

(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene (PubChem CID 118018328) has the molecular formula C18H27FO and a molecular weight of 278.41 g/mol. Its IUPAC name is (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene.

Molecular Properties

Compound Name(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
PubChem CID118018328
Molecular FormulaC18H27FO
Molecular Weight278.41 g/mol
Exact Mass278.20
IUPAC Name(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene
SMILESC=C[C@H]1CC(C)=C(C2=CC[C@H](F)CC2)[C@@H](OC(C)C)C1
InChIInChI=1S/C18H27FO/c1-5-14-10-13(4)18(17(11-14)20-12(2)3)15-6-8-16(19)9-7-15/h5-6,12,14,16-17H,1,7-11H2,2-4H3/t14-,16-,17-/m0/s1
InChIKeyJKGMWKQUSKRNMJ-XIRDDKMYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.41
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene?
The IUPAC name of (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene (CID 118018328) is (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene.
What is the SMILES notation for (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene?
The canonical SMILES for (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene is C=C[C@H]1CC(C)=C(C2=CC[C@H](F)CC2)[C@@H](OC(C)C)C1.
What is the InChIKey of (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene?
The InChIKey is JKGMWKQUSKRNMJ-XIRDDKMYSA-N. The full InChI is InChI=1S/C18H27FO/c1-5-14-10-13(4)18(17(11-14)20-12(2)3)15-6-8-16(19)9-7-15/h5-6,12,14,16-17H,1,7-11H2,2-4H3/t14-,16-,17-/m0/s1.
What are the key properties of (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene?
(3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene has a molecular weight of 278.41 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-ethenyl-2-[(4R)-4-fluorocyclohexen-1-yl]-1-methyl-3-propan-2-yloxycyclohexene is sourced from PubChem (CID 118018328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).