(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one

C16H30O5 — CID 135012655

IUPAC(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one
SMILESCCC(C)O[C@@H]([C@H](C)C[C@@H]1COC(C)(C)O1)[C@@H](O)C(C)=O
InChIInChI=1S/C16H30O5/c1-7-11(3)20-15(14(18)12(4)17)10(2)8-13-9-19-16(5,6)21-13/h10-11,13-15,18H,7-9H2,1-6H3/t10-,11?,13-,14+,15+/m1/s1
InChIKeyLZWYUFJSQLHCMQ-INZXHGTPSA-N
MW302.41 g/mol
LogP2.30
Rot. Bonds8

About (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one

(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one (PubChem CID 135012655) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one
PubChem CID135012655
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one
SMILESCCC(C)O[C@@H]([C@H](C)C[C@@H]1COC(C)(C)O1)[C@@H](O)C(C)=O
InChIInChI=1S/C16H30O5/c1-7-11(3)20-15(14(18)12(4)17)10(2)8-13-9-19-16(5,6)21-13/h10-11,13-15,18H,7-9H2,1-6H3/t10-,11?,13-,14+,15+/m1/s1
InChIKeyLZWYUFJSQLHCMQ-INZXHGTPSA-N
XLogP2.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
1-[(4R,5S)-5-[(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11673650
methyl (2S)-2-[(2S,5R)-5-[(2S)-5,5-diethoxy-2-hydroxypentan-2-yl]-2-ethyloxolan-2-yl]-2-hydroxyacetate
CID 134830572
(1R)-1-[(2S,4S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836424
(1R)-1-[(2S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836658
(1R)-1-hydroxy-1-[(2S,4R,8S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]propan-2-one
CID 134836730
(1R)-1-[(2S,4R,6S,8S)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836770
(1R)-1-[(2S,4R,6R,10R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836853
(1R)-1-[(2S,4R,6S,8R)-4,10-dimethyl-8-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-2-yl]-1-hydroxypropan-2-one
CID 134836888
(2R,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxypentanal
CID 134855122
(2R,3S,4R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-4-methyl-3-propan-2-yloxypentanoic acid
CID 134855154
(3S,4R,5S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methyl-4-propan-2-yloxyhexan-2-one
CID 134855192

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one?
The IUPAC name of (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one (CID 135012655) is (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one.
What is the SMILES notation for (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one?
The canonical SMILES for (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one is CCC(C)O[C@@H]([C@H](C)C[C@@H]1COC(C)(C)O1)[C@@H](O)C(C)=O.
What is the InChIKey of (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one?
The InChIKey is LZWYUFJSQLHCMQ-INZXHGTPSA-N. The full InChI is InChI=1S/C16H30O5/c1-7-11(3)20-15(14(18)12(4)17)10(2)8-13-9-19-16(5,6)21-13/h10-11,13-15,18H,7-9H2,1-6H3/t10-,11?,13-,14+,15+/m1/s1.
What are the key properties of (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one?
(3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one has a molecular weight of 302.41 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-4-butan-2-yloxy-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-methylhexan-2-one is sourced from PubChem (CID 135012655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).