(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene

C18H25FO4 — CID 126746381

IUPAC(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene
SMILESCCCCOc1cc2c(cc1F)O[C@@H]([C@@H]1COC(C)(C)O1)CC2
InChIInChI=1S/C18H25FO4/c1-4-5-8-20-16-9-12-6-7-14(22-15(12)10-13(16)19)17-11-21-18(2,3)23-17/h9-10,14,17H,4-8,11H2,1-3H3/t14-,17+/m1/s1
InChIKeyXZGNMZMBDSBWLA-PBHICJAKSA-N
MW324.39 g/mol
LogP3.85
Rot. Bonds5

About (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene

(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene (PubChem CID 126746381) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene
PubChem CID126746381
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene
SMILESCCCCOc1cc2c(cc1F)O[C@@H]([C@@H]1COC(C)(C)O1)CC2
InChIInChI=1S/C18H25FO4/c1-4-5-8-20-16-9-12-6-7-14(22-15(12)10-13(16)19)17-11-21-18(2,3)23-17/h9-10,14,17H,4-8,11H2,1-3H3/t14-,17+/m1/s1
InChIKeyXZGNMZMBDSBWLA-PBHICJAKSA-N
XLogP3.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene?
The IUPAC name of (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene (CID 126746381) is (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene is CCCCOc1cc2c(cc1F)O[C@@H]([C@@H]1COC(C)(C)O1)CC2.
What is the InChIKey of (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene?
The InChIKey is XZGNMZMBDSBWLA-PBHICJAKSA-N. The full InChI is InChI=1S/C18H25FO4/c1-4-5-8-20-16-9-12-6-7-14(22-15(12)10-13(16)19)17-11-21-18(2,3)23-17/h9-10,14,17H,4-8,11H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene?
(2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene has a molecular weight of 324.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-butoxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-fluoro-3,4-dihydro-2H-chromene is sourced from PubChem (CID 126746381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).