(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

C20H29FO5 — CID 54010119

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCCCCc1c(F)cccc1CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](C)O
InChIInChI=1S/C20H29FO5/c1-5-6-9-14-13(8-7-10-15(14)21)11-23-17-16(12(2)22)24-19-18(17)25-20(3,4)26-19/h7-8,10,12,16-19,22H,5-6,9,11H2,1-4H3/t12-,16-,17+,18-,19-/m1/s1
InChIKeyKRSQUHKSUMWKSN-DCCCRPSOSA-N
MW368.45 g/mol
LogP3.31
Rot. Bonds7

About (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (PubChem CID 54010119) has the molecular formula C20H29FO5 and a molecular weight of 368.45 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
PubChem CID54010119
Molecular FormulaC20H29FO5
Molecular Weight368.45 g/mol
Exact Mass368.20
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESCCCCc1c(F)cccc1CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](C)O
InChIInChI=1S/C20H29FO5/c1-5-6-9-14-13(8-7-10-15(14)21)11-23-17-16(12(2)22)24-19-18(17)25-20(3,4)26-19/h7-8,10,12,16-19,22H,5-6,9,11H2,1-4H3/t12-,16-,17+,18-,19-/m1/s1
InChIKeyKRSQUHKSUMWKSN-DCCCRPSOSA-N
XLogP3.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (CID 54010119) is (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is CCCCc1c(F)cccc1CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H](C)O.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The InChIKey is KRSQUHKSUMWKSN-DCCCRPSOSA-N. The full InChI is InChI=1S/C20H29FO5/c1-5-6-9-14-13(8-7-10-15(14)21)11-23-17-16(12(2)22)24-19-18(17)25-20(3,4)26-19/h7-8,10,12,16-19,22H,5-6,9,11H2,1-4H3/t12-,16-,17+,18-,19-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
(1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol has a molecular weight of 368.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-6-[(2-butyl-3-fluorophenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is sourced from PubChem (CID 54010119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).