(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one

C15H28O5 — CID 102211461

IUPAC(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](OCOC)[C@H](C)C1(CC)OCCO1
InChIInChI=1S/C15H28O5/c1-6-13(16)11(3)14(18-10-17-5)12(4)15(7-2)19-8-9-20-15/h11-12,14H,6-10H2,1-5H3/t11-,12+,14-/m1/s1
InChIKeyJPVHRGJWTZOXNY-MBNYWOFBSA-N
MW288.38 g/mol
LogP2.38
Rot. Bonds9

About (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one

(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one (PubChem CID 102211461) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one.

Molecular Properties

Compound Name(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
PubChem CID102211461
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one
SMILESCCC(=O)[C@@H](C)[C@@H](OCOC)[C@H](C)C1(CC)OCCO1
InChIInChI=1S/C15H28O5/c1-6-13(16)11(3)14(18-10-17-5)12(4)15(7-2)19-8-9-20-15/h11-12,14H,6-10H2,1-5H3/t11-,12+,14-/m1/s1
InChIKeyJPVHRGJWTZOXNY-MBNYWOFBSA-N
XLogP2.38
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-Dioxolane-2-acetic acid, 2-methyl-alpha-pentyl-, ethyl ester
CID 175122
8-(2-Methyl-1,3-dioxolan-2-yl)-7-tetradecanone
CID 13600696
3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
2-(2-Methyl-1,3-dioxolan-2-yl)cyclohexanone
CID 13112445
3-(1,3-Dioxolan-2-ylmethyl)octane-2,7-dione
CID 14732298
2-(3,3-Ethylenedioxypropyl)cyclododecanone
CID 14975046
(2S)-2-[(4S,5S,6S)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]pentan-3-one
CID 51051253
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,10-dimethyl-7-oxotridecanoate
CID 129803701
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,4,6,10-tetramethyl-7-oxo-8-tridecynoate
CID 129803960
(2R,8S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-one
CID 134878955
8-(2-Propyl-1,3-dioxolan-2-yl)tetradecan-7-one
CID 134903231
6-(2-Propyl-1,3-dioxolan-2-yl)dodecan-5-one
CID 134903309

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one?
The IUPAC name of (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one (CID 102211461) is (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one.
What is the SMILES notation for (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one?
The canonical SMILES for (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one is CCC(=O)[C@@H](C)[C@@H](OCOC)[C@H](C)C1(CC)OCCO1.
What is the InChIKey of (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one?
The InChIKey is JPVHRGJWTZOXNY-MBNYWOFBSA-N. The full InChI is InChI=1S/C15H28O5/c1-6-13(16)11(3)14(18-10-17-5)12(4)15(7-2)19-8-9-20-15/h11-12,14H,6-10H2,1-5H3/t11-,12+,14-/m1/s1.
What are the key properties of (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one?
(4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one has a molecular weight of 288.38 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-6-(2-ethyl-1,3-dioxolan-2-yl)-5-(methoxymethoxy)-4-methylheptan-3-one is sourced from PubChem (CID 102211461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).