ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate

C17H32O3 — CID 42507476

IUPACethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](CCC(C)C)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C17H32O3/c1-6-19-16(18)11-14(8-7-13(2)3)15-9-10-20-17(4,5)12-15/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1
InChIKeyCNGOEQUGNGJBHE-GJZGRUSLSA-N
MW284.44 g/mol
LogP4.20
Rot. Bonds7

About ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate

ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate (PubChem CID 42507476) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate
PubChem CID42507476
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Nameethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate
SMILESCCOC(=O)C[C@H](CCC(C)C)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C17H32O3/c1-6-19-16(18)11-14(8-7-13(2)3)15-9-10-20-17(4,5)12-15/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1
InChIKeyCNGOEQUGNGJBHE-GJZGRUSLSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-4-methylcyclohexan-1-amine
CID 7632688
1-(2,2-dimethyloxan-4-yl)butan-1-amine
CID 83047863
(3R)-3-azaniumyl-3-[(4S)-2,2-dimethyloxan-4-yl]propanoate
CID 7061000
(3S)-N-[dimethylidene-(4-methylphenyl)-λ6-sulfanyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 34253767
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-[(E)-3-phenylprop-2-enyl]azanium
CID 7094767
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(thiophen-2-ylmethyl)azanium
CID 7554252
ethyl (2S,3R)-2-cyano-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropanoate
CID 7282841
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptyl]-(furan-2-ylmethyl)azanium
CID 7094282
3-(2,2-dimethyloxan-4-yl)-6-methyl-N-(thiophen-2-ylmethyl)heptan-1-amine
CID 4975210
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-6-methylheptan-1-amine
CID 7093998
ethyl 3-cyclopropylbutanoate
CID 47078610

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate?
The IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate (CID 42507476) is ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate.
What is the SMILES notation for ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate?
The canonical SMILES for ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate is CCOC(=O)C[C@H](CCC(C)C)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate?
The InChIKey is CNGOEQUGNGJBHE-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H32O3/c1-6-19-16(18)11-14(8-7-13(2)3)15-9-10-20-17(4,5)12-15/h13-15H,6-12H2,1-5H3/t14-,15-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate?
ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate has a molecular weight of 284.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methylheptanoate is sourced from PubChem (CID 42507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).