1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one

C18H27FO2 — CID 118018398

IUPAC1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1OC(C)C
InChIInChI=1S/C18H27FO2/c1-4-17(20)16-10-7-14(11-18(16)21-12(2)3)13-5-8-15(19)9-6-13/h5,10,12,14-15,18H,4,6-9,11H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyMXVKTDCRSQPHML-MPGHIAIKSA-N
MW294.41 g/mol
LogP4.54
Rot. Bonds5

About 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one

1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one (PubChem CID 118018398) has the molecular formula C18H27FO2 and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
PubChem CID118018398
Molecular FormulaC18H27FO2
Molecular Weight294.41 g/mol
Exact Mass294.20
IUPAC Name1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one
SMILESCCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1OC(C)C
InChIInChI=1S/C18H27FO2/c1-4-17(20)16-10-7-14(11-18(16)21-12(2)3)13-5-8-15(19)9-6-13/h5,10,12,14-15,18H,4,6-9,11H2,1-3H3/t14-,15-,18-/m0/s1
InChIKeyMXVKTDCRSQPHML-MPGHIAIKSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one?
The IUPAC name of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one (CID 118018398) is 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one?
The canonical SMILES for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one is CCC(=O)C1=CC[C@H](C2=CC[C@H](F)CC2)C[C@@H]1OC(C)C.
What is the InChIKey of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one?
The InChIKey is MXVKTDCRSQPHML-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H27FO2/c1-4-17(20)16-10-7-14(11-18(16)21-12(2)3)13-5-8-15(19)9-6-13/h5,10,12,14-15,18H,4,6-9,11H2,1-3H3/t14-,15-,18-/m0/s1.
What are the key properties of 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one?
1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one has a molecular weight of 294.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,6S)-4-[(4R)-4-fluorocyclohexen-1-yl]-6-propan-2-yloxycyclohexen-1-yl]propan-1-one is sourced from PubChem (CID 118018398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).