(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one

C18H28F2O4 — CID 46180342

IUPAC(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one
SMILESCO[C@@H]([C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F)[C@@H](C)CC=C(C)C
InChIInChI=1S/C18H28F2O4/c1-11(2)6-7-12(3)17(23-5)13(4)14(21)10-15-18(19,20)9-8-16(22)24-15/h6,8-9,12-15,17,21H,7,10H2,1-5H3/t12-,13-,14+,15-,17+/m0/s1
InChIKeyYHPKEKOAKSAARX-KSXIZUIISA-N
MW346.41 g/mol
LogP3.50
Rot. Bonds8

About (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one

(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one (PubChem CID 46180342) has the molecular formula C18H28F2O4 and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one.

Molecular Properties

Compound Name(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one
PubChem CID46180342
Molecular FormulaC18H28F2O4
Molecular Weight346.41 g/mol
Exact Mass346.20
IUPAC Name(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one
SMILESCO[C@@H]([C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F)[C@@H](C)CC=C(C)C
InChIInChI=1S/C18H28F2O4/c1-11(2)6-7-12(3)17(23-5)13(4)14(21)10-15-18(19,20)9-8-16(22)24-15/h6,8-9,12-15,17,21H,7,10H2,1-5H3/t12-,13-,14+,15-,17+/m0/s1
InChIKeyYHPKEKOAKSAARX-KSXIZUIISA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

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(2R,3R)-3-ethyl-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethyl-6-[(2S,3S)-3-methyloxiran-2-yl]hexyl]-2,3-dihydropyran-6-one
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Bahamaolide B
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(2R,3R)-3-ethyl-5-fluoro-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
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(2R,3R)-5-chloro-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-2,3-dihydropyran-6-one
CID 145984442
(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-5-methyl-2,3-dihydropyran-6-one
CID 145984496

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one?
The IUPAC name of (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one (CID 46180342) is (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one.
What is the SMILES notation for (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one?
The canonical SMILES for (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one is CO[C@@H]([C@@H](C)[C@H](O)C[C@@H]1OC(=O)C=CC1(F)F)[C@@H](C)CC=C(C)C.
What is the InChIKey of (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one?
The InChIKey is YHPKEKOAKSAARX-KSXIZUIISA-N. The full InChI is InChI=1S/C18H28F2O4/c1-11(2)6-7-12(3)17(23-5)13(4)14(21)10-15-18(19,20)9-8-16(22)24-15/h6,8-9,12-15,17,21H,7,10H2,1-5H3/t12-,13-,14+,15-,17+/m0/s1.
What are the key properties of (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one?
(2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one has a molecular weight of 346.41 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-difluoro-2-[(2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5,8-trimethylnon-7-enyl]-2H-pyran-6-one is sourced from PubChem (CID 46180342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).