(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol

C19H31FO3 — CID 118018625

IUPAC(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol
SMILESCCCOC1=C([C@H]2CC=C(F)CC2)[C@@H](O)C[C@@H]([C@@H](O)CCC)C1
InChIInChI=1S/C19H31FO3/c1-3-5-16(21)14-11-17(22)19(18(12-14)23-10-4-2)13-6-8-15(20)9-7-13/h8,13-14,16-17,21-22H,3-7,9-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyQZCUYPALVABZMT-FSDCSDTHSA-N
MW326.45 g/mol
LogP4.25
Rot. Bonds7

About (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol

(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol (PubChem CID 118018625) has the molecular formula C19H31FO3 and a molecular weight of 326.45 g/mol. Its IUPAC name is (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol
PubChem CID118018625
Molecular FormulaC19H31FO3
Molecular Weight326.45 g/mol
Exact Mass326.23
IUPAC Name(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol
SMILESCCCOC1=C([C@H]2CC=C(F)CC2)[C@@H](O)C[C@@H]([C@@H](O)CCC)C1
InChIInChI=1S/C19H31FO3/c1-3-5-16(21)14-11-17(22)19(18(12-14)23-10-4-2)13-6-8-15(20)9-7-13/h8,13-14,16-17,21-22H,3-7,9-12H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyQZCUYPALVABZMT-FSDCSDTHSA-N
XLogP4.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol?
The IUPAC name of (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol (CID 118018625) is (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol.
What is the SMILES notation for (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol?
The canonical SMILES for (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol is CCCOC1=C([C@H]2CC=C(F)CC2)[C@@H](O)C[C@@H]([C@@H](O)CCC)C1.
What is the InChIKey of (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol?
The InChIKey is QZCUYPALVABZMT-FSDCSDTHSA-N. The full InChI is InChI=1S/C19H31FO3/c1-3-5-16(21)14-11-17(22)19(18(12-14)23-10-4-2)13-6-8-15(20)9-7-13/h8,13-14,16-17,21-22H,3-7,9-12H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol?
(1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol has a molecular weight of 326.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(1R)-4-fluorocyclohex-3-en-1-yl]-5-[(1S)-1-hydroxybutyl]-3-propoxycyclohex-2-en-1-ol is sourced from PubChem (CID 118018625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).