(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one

C16H27IO4 — CID 134866188

IUPAC(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](I)C[C@H](C)[C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C16H27IO4/c1-9(13-8-19-16(4,5)21-13)7-12(17)14-10(2)6-11(3)15(18)20-14/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14-/m0/s1
InChIKeyGQKKFMHWROFDJQ-XQZGEAEESA-N
MW410.29 g/mol
LogP3.56
Rot. Bonds4

About (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one

(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one (PubChem CID 134866188) has the molecular formula C16H27IO4 and a molecular weight of 410.29 g/mol. Its IUPAC name is (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one.

Molecular Properties

Compound Name(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one
PubChem CID134866188
Molecular FormulaC16H27IO4
Molecular Weight410.29 g/mol
Exact Mass410.10
IUPAC Name(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one
SMILESC[C@@H]1C[C@H](C)[C@@H]([C@@H](I)C[C@H](C)[C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C16H27IO4/c1-9(13-8-19-16(4,5)21-13)7-12(17)14-10(2)6-11(3)15(18)20-14/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14-/m0/s1
InChIKeyGQKKFMHWROFDJQ-XQZGEAEESA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Ethyl 8-(3-iodopropyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 90037562
Methyl 2-(1,4-dioxaspiro[4.5]decan-7-yl)acetate
CID 67511443
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
Ethyl 7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octane-4-carboxylate
CID 540246
Methyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
CID 10538113
Methoxycarbonyl 3-(1,4-dioxaspiro[4.6]undecan-6-yl)propanoate
CID 10708336
2-Propylhexyl 3-(5-ethyl-2-oxo-1,3-dioxolan-4-yl)propanoate
CID 23573575
Methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 66911051
Ethyl 6-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 71048271
(3R)-4-[(2S,6R)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]oxan-2-yl]-3-methylbutanoic acid
CID 89568381

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one?
The IUPAC name of (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one (CID 134866188) is (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one.
What is the SMILES notation for (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one?
The canonical SMILES for (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one is C[C@@H]1C[C@H](C)[C@@H]([C@@H](I)C[C@H](C)[C@@H]2COC(C)(C)O2)OC1=O.
What is the InChIKey of (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one?
The InChIKey is GQKKFMHWROFDJQ-XQZGEAEESA-N. The full InChI is InChI=1S/C16H27IO4/c1-9(13-8-19-16(4,5)21-13)7-12(17)14-10(2)6-11(3)15(18)20-14/h9-14H,6-8H2,1-5H3/t9-,10-,11+,12-,13-,14-/m0/s1.
What are the key properties of (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one?
(3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one has a molecular weight of 410.29 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S)-6-[(1S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-iodobutyl]-3,5-dimethyloxan-2-one is sourced from PubChem (CID 134866188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).