methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate

C23H34O5S2 — CID 46844788

IUPACmethyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CCOCc2ccc(OC)cc2)CC2(SCCCS2)C1(C)C
InChIInChI=1S/C23H34O5S2/c1-22(2)20(14-21(24)26-4)28-19(15-23(22)29-12-5-13-30-23)10-11-27-16-17-6-8-18(25-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyZMSMBTFRSQHBNU-UXHICEINSA-N
MW454.65 g/mol
LogP4.92
Rot. Bonds8

About methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate

methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate (PubChem CID 46844788) has the molecular formula C23H34O5S2 and a molecular weight of 454.65 g/mol. Its IUPAC name is methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
PubChem CID46844788
Molecular FormulaC23H34O5S2
Molecular Weight454.65 g/mol
Exact Mass454.18
IUPAC Namemethyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate
SMILESCOC(=O)C[C@@H]1O[C@H](CCOCc2ccc(OC)cc2)CC2(SCCCS2)C1(C)C
InChIInChI=1S/C23H34O5S2/c1-22(2)20(14-21(24)26-4)28-19(15-23(22)29-12-5-13-30-23)10-11-27-16-17-6-8-18(25-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3/t19-,20+/m1/s1
InChIKeyZMSMBTFRSQHBNU-UXHICEINSA-N
XLogP4.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.65
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate with MolForge

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Related Compounds

methyl (2R,3S,5R)-3-hydroxy-5-[2-[(4-methoxyphenyl)methoxy]ethyl]oxolane-2-carboxylate
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CID 11097485
(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane-2-carbaldehyde
CID 57060202
(2R,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-methyl-2-[[(2R)-oxiran-2-yl]methyl]oxirane
CID 71606164
(2S,4S,6R,15S)-15-[(3R)-4-hydroxy-3-methyl-2-methylidenebutyl]-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-2-ol
CID 11284097
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(1S)-1-[(2S,3R)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]ethanol
CID 11149422
(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
CID 72945076
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251
2-[6-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 72756651
(E)-1-[(2R,3R)-3-[4-[(4-methoxyphenyl)methoxy]butyl]oxiran-2-yl]-6-[(4R,6S)-2,2,6-trimethyl-1,3-dioxan-4-yl]hex-2-en-1-one
CID 10671662
N-[2-[(4-methoxyphenyl)methoxy]ethyl]cyclopentanamine
CID 62598717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The IUPAC name of methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate (CID 46844788) is methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The canonical SMILES for methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate is COC(=O)C[C@@H]1O[C@H](CCOCc2ccc(OC)cc2)CC2(SCCCS2)C1(C)C.
What is the InChIKey of methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
The InChIKey is ZMSMBTFRSQHBNU-UXHICEINSA-N. The full InChI is InChI=1S/C23H34O5S2/c1-22(2)20(14-21(24)26-4)28-19(15-23(22)29-12-5-13-30-23)10-11-27-16-17-6-8-18(25-3)9-7-17/h6-9,19-20H,5,10-16H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate?
methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate has a molecular weight of 454.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,10S)-8-[2-[(4-methoxyphenyl)methoxy]ethyl]-11,11-dimethyl-9-oxa-1,5-dithiaspiro[5.5]undecan-10-yl]acetate is sourced from PubChem (CID 46844788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).