(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate

C18H27ClO6 — CID 88899370

IUPAC(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate
SMILESCCC(Cl)C(=O)OC(CC)C(=O)OC1C(C)CC2CCC(=O)OC1C2
InChIInChI=1S/C18H27ClO6/c1-4-12(19)17(21)24-13(5-2)18(22)25-16-10(3)8-11-6-7-15(20)23-14(16)9-11/h10-14,16H,4-9H2,1-3H3
InChIKeyKKSCJHXLPVLALK-UHFFFAOYSA-N
MW374.86 g/mol
LogP2.99
Rot. Bonds6

About (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate

(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate (PubChem CID 88899370) has the molecular formula C18H27ClO6 and a molecular weight of 374.86 g/mol. Its IUPAC name is (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate.

Molecular Properties

Compound Name(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate
PubChem CID88899370
Molecular FormulaC18H27ClO6
Molecular Weight374.86 g/mol
Exact Mass374.15
IUPAC Name(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate
SMILESCCC(Cl)C(=O)OC(CC)C(=O)OC1C(C)CC2CCC(=O)OC1C2
InChIInChI=1S/C18H27ClO6/c1-4-12(19)17(21)24-13(5-2)18(22)25-16-10(3)8-11-6-7-15(20)23-14(16)9-11/h10-14,16H,4-9H2,1-3H3
InChIKeyKKSCJHXLPVLALK-UHFFFAOYSA-N
XLogP2.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.86
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-chlorobutanoyloxy)butanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-chloropropanoyloxy)butanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl 2-chlorobutanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propyl 2-chlorobutanoate;1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propyl 2-chloropropanoate;[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 160663227
[1-oxo-1-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]propan-2-yl] 2-chlorobutanoate
CID 88899227
[2-oxo-2-[(3-oxo-2-oxabicyclo[4.3.1]decan-9-yl)oxy]ethyl] 2-methylprop-2-enoate
CID 166570806
ethyl (2R)-2-[(2R,3R)-3-methyl-5-oxooxolan-2-yl]propanoate
CID 10352750
ethyl 2-methyl-3-(5-oxooxolan-2-yl)propanoate
CID 21037703
(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-(2-bromoacetyl)oxypropanoate
CID 88899749
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
CID 91533899
ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
(4aR,6R,8aS)-6-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 102238338
(5R)-5-[(1S)-2-bromo-1-hydroxyethyl]oxolan-2-one
CID 11735937
(4aR,7S,8aR)-7-methyl-3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CID 54771683

Frequently Asked Questions

What is the IUPAC name of (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate?
The IUPAC name of (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate (CID 88899370) is (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate.
What is the SMILES notation for (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate?
The canonical SMILES for (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate is CCC(Cl)C(=O)OC(CC)C(=O)OC1C(C)CC2CCC(=O)OC1C2.
What is the InChIKey of (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate?
The InChIKey is KKSCJHXLPVLALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClO6/c1-4-12(19)17(21)24-13(5-2)18(22)25-16-10(3)8-11-6-7-15(20)23-14(16)9-11/h10-14,16H,4-9H2,1-3H3.
What are the key properties of (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate?
(8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate has a molecular weight of 374.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-3-oxo-2-oxabicyclo[4.3.1]decan-9-yl) 2-(2-chlorobutanoyloxy)butanoate is sourced from PubChem (CID 88899370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).