4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one

C19H32O6 — CID 14889927

IUPAC4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
SMILESCC(C)C(O)CC1OC1(C)C(=O)C(C)C1CCC(C)C(O)CC(=O)O1
InChIInChI=1S/C19H32O6/c1-10(2)13(20)8-16-19(5,25-16)18(23)12(4)15-7-6-11(3)14(21)9-17(22)24-15/h10-16,20-21H,6-9H2,1-5H3
InChIKeyDFXGSTPVTKDVPD-UHFFFAOYSA-N
MW356.46 g/mol
LogP1.85
Rot. Bonds6

About 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one

4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one (PubChem CID 14889927) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one.

Molecular Properties

Compound Name4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
PubChem CID14889927
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one
SMILESCC(C)C(O)CC1OC1(C)C(=O)C(C)C1CCC(C)C(O)CC(=O)O1
InChIInChI=1S/C19H32O6/c1-10(2)13(20)8-16-19(5,25-16)18(23)12(4)15-7-6-11(3)14(21)9-17(22)24-15/h10-16,20-21H,6-9H2,1-5H3
InChIKeyDFXGSTPVTKDVPD-UHFFFAOYSA-N
XLogP1.85
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(-)-6-Deoxyerythronolide B
CID 121904
Oleandolide
CID 443564
(-)-Erythronolide B
CID 441113
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Octalactin A
CID 10871992
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
8-Deoxylankolide
CID 9980136
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-propanoyloxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10359164
6-Deoxy-8,17-dihydroxyerythronolide B
CID 139588485
Erythronolide A, 12-deoxy-
CID 102956
(3~{R},4~{S},5~{R},6~{S},7~{S},9~{S},11~{R},12~{S},13~{R},14~{R})-3,5,7,9,11,13,14-heptamethyl-4,6,12-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione
CID 154702645
Lankanolide
CID 124201527

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one?
The IUPAC name of 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one (CID 14889927) is 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one.
What is the SMILES notation for 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one?
The canonical SMILES for 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one is CC(C)C(O)CC1OC1(C)C(=O)C(C)C1CCC(C)C(O)CC(=O)O1.
What is the InChIKey of 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one?
The InChIKey is DFXGSTPVTKDVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-10(2)13(20)8-16-19(5,25-16)18(23)12(4)15-7-6-11(3)14(21)9-17(22)24-15/h10-16,20-21H,6-9H2,1-5H3.
What are the key properties of 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one?
4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one has a molecular weight of 356.46 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-[1-[3-(2-hydroxy-3-methylbutyl)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-5-methyloxocan-2-one is sourced from PubChem (CID 14889927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).