ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate

C17H30O3S2 — CID 91729968

IUPACethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate
SMILESCCOC(=O)CCCCCO[C@H]1[C@H](C)CCC12SCCCS2
InChIInChI=1S/C17H30O3S2/c1-3-19-15(18)8-5-4-6-11-20-16-14(2)9-10-17(16)21-12-7-13-22-17/h14,16H,3-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyYPQNWUPOGOIOFX-ZBFHGGJFSA-N
MW346.56 g/mol
LogP4.49
Rot. Bonds8

About ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate

ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate (PubChem CID 91729968) has the molecular formula C17H30O3S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate
PubChem CID91729968
Molecular FormulaC17H30O3S2
Molecular Weight346.56 g/mol
Exact Mass346.16
IUPAC Nameethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate
SMILESCCOC(=O)CCCCCO[C@H]1[C@H](C)CCC12SCCCS2
InChIInChI=1S/C17H30O3S2/c1-3-19-15(18)8-5-4-6-11-20-16-14(2)9-10-17(16)21-12-7-13-22-17/h14,16H,3-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyYPQNWUPOGOIOFX-ZBFHGGJFSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R,6R)-4-(1,3-dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 11117935
Ethyl 6-[(3-methyl-6,10-dithiaspiro[4.5]decan-4-yl)oxy]hexanoate
CID 604180
(6S,7R)-6,7-dimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-one
CID 10878634
[(4S)-3,3-dimethyl-6,10-dithiaspiro[4.5]decan-4-yl] acetate
CID 11780259
(3,3-Dimethyl-6,10-dithiaspiro[4.5]decan-4-yl) acetate
CID 11821360
4-(1,3-Dithiolan-2-yl)-5,6-dimethyloxan-2-one
CID 14070588
methyl (3R)-6,10-dithiaspiro[4.5]decane-3-carboxylate
CID 99996193
methyl (3S)-6,10-dithiaspiro[4.5]decane-3-carboxylate
CID 99996196
[(1S,5R,8R)-2,3-dithiabicyclo[3.2.1]octan-8-yl] hexanoate
CID 101621608
Methyl 6,10-dithiaspiro[4.5]decane-3-carboxylate
CID 102568760
Propan-2-yl 3-propan-2-ylsulfanylcyclopentane-1-carboxylate
CID 157613369

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate?
The IUPAC name of ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate (CID 91729968) is ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate.
What is the SMILES notation for ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate?
The canonical SMILES for ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate is CCOC(=O)CCCCCO[C@H]1[C@H](C)CCC12SCCCS2.
What is the InChIKey of ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate?
The InChIKey is YPQNWUPOGOIOFX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H30O3S2/c1-3-19-15(18)8-5-4-6-11-20-16-14(2)9-10-17(16)21-12-7-13-22-17/h14,16H,3-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate?
ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate has a molecular weight of 346.56 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[(3R,4S)-3-methyl-6,10-dithiaspiro[4.5]decan-4-yl]oxy]hexanoate is sourced from PubChem (CID 91729968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).