4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one

C22H32O5 — CID 10915789

IUPAC4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
SMILESCC(=O)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O5/c1-16(23)10-11-19-18(24-14-17-8-6-5-7-9-17)12-13-22(4,26-19)20-15-25-21(2,3)27-20/h5-9,18-20H,10-15H2,1-4H3/t18-,19+,20+,22-/m0/s1
InChIKeyYGHCNPQLLJYUQN-HIUFNZKISA-N
MW376.49 g/mol
LogP4.03
Rot. Bonds7

About 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one

4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one (PubChem CID 10915789) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
PubChem CID10915789
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one
SMILESCC(=O)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1
InChIInChI=1S/C22H32O5/c1-16(23)10-11-19-18(24-14-17-8-6-5-7-9-17)12-13-22(4,26-19)20-15-25-21(2,3)27-20/h5-9,18-20H,10-15H2,1-4H3/t18-,19+,20+,22-/m0/s1
InChIKeyYGHCNPQLLJYUQN-HIUFNZKISA-N
XLogP4.03
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 72725084
(-)-Etharvensin
CID 177414
methyl 3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-phenyloxolan-2-yl]propanoate
CID 10061436
Acetic acid (2R,3R,4R,5R,6R)-3-acetoxy-5,6-diethoxy-8-oxo-2-phenyl-oxocan-4-yl ester
CID 10454124
benzyl (1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-8-carboxylate
CID 137636880
(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-8-(phenylmethoxymethyl)-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 137651891
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-D-glycero-D-ido-heptono-1,4-lactone
CID 139189248
3,6-Anhydro-2-deoxy-5,7-di-O-methyl-7-C-phenyl-L-glycero-D-ido-heptono-1,4-lactone
CID 139189249
sodium (2R)-2-[(2R,5S,6R)-6-[(2S,3S,4S,6R)-6-[(3S,5R,7S,9S,10S,12R,15R)-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3,10,12-trimethyl-15-phenylmethoxy-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-5-methyloxan-2-yl]butanoate
CID 155538545
(1R,2S,5S,10S,11R,14S,15S,16S,17S,18R,E)-1,17-Dihydroxy-10,11,18-trimethoxy-2,14,16-trimethyl-5-phenyl-4,19-dioxabicyclo[13.3.1]nonadec-12-en-3-one
CID 129738
(1S,2S,3E,5R,6S,11S,14S,15S,16S,17R,18R)-15,17-dihydroxy-5,6,16-trimethoxy-2,14,18-trimethyl-11-phenyl-12,19-dioxabicyclo[13.3.1]nonadec-3-en-13-one
CID 4488322

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one?
The IUPAC name of 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one (CID 10915789) is 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one.
What is the SMILES notation for 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one?
The canonical SMILES for 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one is CC(=O)CC[C@H]1O[C@](C)([C@H]2COC(C)(C)O2)CC[C@@H]1OCc1ccccc1.
What is the InChIKey of 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one?
The InChIKey is YGHCNPQLLJYUQN-HIUFNZKISA-N. The full InChI is InChI=1S/C22H32O5/c1-16(23)10-11-19-18(24-14-17-8-6-5-7-9-17)12-13-22(4,26-19)20-15-25-21(2,3)27-20/h5-9,18-20H,10-15H2,1-4H3/t18-,19+,20+,22-/m0/s1.
What are the key properties of 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one?
4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one has a molecular weight of 376.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-3-phenylmethoxyoxan-2-yl]butan-2-one is sourced from PubChem (CID 10915789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).