methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate

C26H36O7S — CID 10885500

IUPACmethyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(Sc1ccccc1)C(O)[C@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H36O7S/c1-29-24(28)23(34-18-11-5-2-6-12-18)20(27)22-21(32-26(33-22)15-9-4-10-16-26)19-17-30-25(31-19)13-7-3-8-14-25/h2,5-6,11-12,19-23,27H,3-4,7-10,13-17H2,1H3/t19-,20?,21-,22-,23?/m1/s1
InChIKeyVWSYULBCIYBMBR-FVOUEADFSA-N
MW492.63 g/mol
LogP4.20
Rot. Bonds6

About methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate

methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate (PubChem CID 10885500) has the molecular formula C26H36O7S and a molecular weight of 492.63 g/mol. Its IUPAC name is methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate
PubChem CID10885500
Molecular FormulaC26H36O7S
Molecular Weight492.63 g/mol
Exact Mass492.22
IUPAC Namemethyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate
SMILESCOC(=O)C(Sc1ccccc1)C(O)[C@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C26H36O7S/c1-29-24(28)23(34-18-11-5-2-6-12-18)20(27)22-21(32-26(33-22)15-9-4-10-16-26)19-17-30-25(31-19)13-7-3-8-14-25/h2,5-6,11-12,19-23,27H,3-4,7-10,13-17H2,1H3/t19-,20?,21-,22-,23?/m1/s1
InChIKeyVWSYULBCIYBMBR-FVOUEADFSA-N
XLogP4.20
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate with MolForge

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Related Compounds

methyl (3aR,6S,7S,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761566
methyl (3aR,6R,7R,7aS)-7-hydroxy-2,2-dimethyl-6-phenylsulfanyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 21761567
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
CID 20677801
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 70827521
Actinium;ethyl 2-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-[hydroxy(phenylsulfanyl)methyl]-4-methyloxolan-2-yl]acetate
CID 145810672
ethyl 3-phenylsulfanyl-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]butanoate
CID 9981316
(4S,6R,7S,11S,15R)-15-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10555810
(4R,6S,7R,11R,15S)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10555811
(4S,6R,7S,11S,15R)-15-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
CID 10675313
methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 10862576
(5R)-5-[(4R,5S)-2,2-dimethyl-5-[(E)-oct-1-enyl]-1,3-dioxolan-4-yl]-3-phenylsulfanyloxolan-2-one
CID 10982344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate?
The IUPAC name of methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate (CID 10885500) is methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate?
The canonical SMILES for methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate is COC(=O)C(Sc1ccccc1)C(O)[C@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate?
The InChIKey is VWSYULBCIYBMBR-FVOUEADFSA-N. The full InChI is InChI=1S/C26H36O7S/c1-29-24(28)23(34-18-11-5-2-6-12-18)20(27)22-21(32-26(33-22)15-9-4-10-16-26)19-17-30-25(31-19)13-7-3-8-14-25/h2,5-6,11-12,19-23,27H,3-4,7-10,13-17H2,1H3/t19-,20?,21-,22-,23?/m1/s1.
What are the key properties of methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate?
methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate has a molecular weight of 492.63 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,3R)-2-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dioxaspiro[4.5]decan-3-yl]-3-hydroxy-2-phenylsulfanylpropanoate is sourced from PubChem (CID 10885500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).