(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one

C25H39FO5 — CID 143053799

IUPAC(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C(O)[C@@H](C[C@H](C)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F
InChIInChI=1S/C25H39FO5/c1-15(2)19(12-17(5)22-14-20(16(3)4)25(28)31-22)24(27)18-8-9-21(26)23(13-18)30-11-7-10-29-6/h8-9,13,15-17,19-20,22,24,27H,7,10-12,14H2,1-6H3/t17-,19-,20-,22?,24?/m0/s1
InChIKeyOFZBSOBZMBASTG-MAUKYBQPSA-N
MW438.58 g/mol
LogP5.16
Rot. Bonds12

About (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one

(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one (PubChem CID 143053799) has the molecular formula C25H39FO5 and a molecular weight of 438.58 g/mol. Its IUPAC name is (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
PubChem CID143053799
Molecular FormulaC25H39FO5
Molecular Weight438.58 g/mol
Exact Mass438.28
IUPAC Name(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one
SMILESCOCCCOc1cc(C(O)[C@@H](C[C@H](C)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F
InChIInChI=1S/C25H39FO5/c1-15(2)19(12-17(5)22-14-20(16(3)4)25(28)31-22)24(27)18-8-9-21(26)23(13-18)30-11-7-10-29-6/h8-9,13,15-17,19-20,22,24,27H,7,10-12,14H2,1-6H3/t17-,19-,20-,22?,24?/m0/s1
InChIKeyOFZBSOBZMBASTG-MAUKYBQPSA-N
XLogP5.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one?
The IUPAC name of (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one (CID 143053799) is (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one.
What is the SMILES notation for (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one?
The canonical SMILES for (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one is COCCCOc1cc(C(O)[C@@H](C[C@H](C)C2C[C@@H](C(C)C)C(=O)O2)C(C)C)ccc1F.
What is the InChIKey of (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one?
The InChIKey is OFZBSOBZMBASTG-MAUKYBQPSA-N. The full InChI is InChI=1S/C25H39FO5/c1-15(2)19(12-17(5)22-14-20(16(3)4)25(28)31-22)24(27)18-8-9-21(26)23(13-18)30-11-7-10-29-6/h8-9,13,15-17,19-20,22,24,27H,7,10-12,14H2,1-6H3/t17-,19-,20-,22?,24?/m0/s1.
What are the key properties of (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one?
(3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one has a molecular weight of 438.58 g/mol, XLogP of 5.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(2S,4S)-4-[[4-fluoro-3-(3-methoxypropoxy)phenyl]-hydroxymethyl]-5-methylhexan-2-yl]-3-propan-2-yloxolan-2-one is sourced from PubChem (CID 143053799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).