(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

C31H36O5S — CID 102520782

IUPAC(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](SC)O[C@@H]3COC4(CCCCC4)O[C@@H]23)c([2H])c1[2H]
InChIInChI=1S/C31H36O5S/c1-37-30-29(33-20-23-14-15-24-12-6-7-13-25(24)18-23)28(32-19-22-10-4-2-5-11-22)27-26(35-30)21-34-31(36-27)16-8-3-9-17-31/h2,4-7,10-15,18,26-30H,3,8-9,16-17,19-21H2,1H3/t26-,27-,28+,29-,30+/m1/s1/i2D,4D,5D,10D,11D,19D2
InChIKeyCZCAKHWWCJTUBY-ZMKCBJKHSA-N
MW527.73 g/mol
LogP6.47
Rot. Bonds7

About (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]

(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (PubChem CID 102520782) has the molecular formula C31H36O5S and a molecular weight of 527.73 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
PubChem CID102520782
Molecular FormulaC31H36O5S
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](SC)O[C@@H]3COC4(CCCCC4)O[C@@H]23)c([2H])c1[2H]
InChIInChI=1S/C31H36O5S/c1-37-30-29(33-20-23-14-15-24-12-6-7-13-25(24)18-23)28(32-19-22-10-4-2-5-11-22)27-26(35-30)21-34-31(36-27)16-8-3-9-17-31/h2,4-7,10-15,18,26-30H,3,8-9,16-17,19-21H2,1H3/t26-,27-,28+,29-,30+/m1/s1/i2D,4D,5D,10D,11D,19D2
InChIKeyCZCAKHWWCJTUBY-ZMKCBJKHSA-N
XLogP6.47
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] with MolForge

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Related Compounds

(4aR,6S,7R,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102507644
[6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-tri(propan-2-yl)silane
CID 135078189
(4aR,6S,7R,8S,8aR)-6-[(4aR,6S,7R,8S,8aR)-6-(4-methoxyphenoxy)-7-phenylmethoxyspiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-8-yl]oxy-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]
CID 102466527
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-(naphthalen-2-ylmethoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 23394515
(2S,4aR,6R,7S,8S,8aR)-2-[(2-iodophenyl)methyl]-8-(naphthalen-2-ylmethoxy)-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carbonitrile
CID 11961728
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-methoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 40837222
2-[[(4aR,6S,7S,8S,8aR)-7,8-bis(phenylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]-6-yl]oxymethyl]benzoic acid
CID 101128770
(2S,4aR,6S,7R,8S,8aS)-6-ethylsulfanyl-7,8-bis(naphthalen-2-ylmethoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 121396127
(2R,4aR,6R,7S,8S,8aR)-8-(naphthalen-2-ylmethoxy)-2-phenyl-7-phenylmethoxy-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71623608
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
(3aR,5S,6R,6aR)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 92509162
(3aS,5S,6R,6aS)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-6-[(4-ethoxyphenyl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
CID 124767583

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?
The IUPAC name of (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] (CID 102520782) is (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane].
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is [2H]c1c([2H])c([2H])c(C([2H])([2H])O[C@@H]2[C@@H](OCc3ccc4ccccc4c3)[C@H](SC)O[C@@H]3COC4(CCCCC4)O[C@@H]23)c([2H])c1[2H].
What is the InChIKey of (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?
The InChIKey is CZCAKHWWCJTUBY-ZMKCBJKHSA-N. The full InChI is InChI=1S/C31H36O5S/c1-37-30-29(33-20-23-14-15-24-12-6-7-13-25(24)18-23)28(32-19-22-10-4-2-5-11-22)27-26(35-30)21-34-31(36-27)16-8-3-9-17-31/h2,4-7,10-15,18,26-30H,3,8-9,16-17,19-21H2,1H3/t26-,27-,28+,29-,30+/m1/s1/i2D,4D,5D,10D,11D,19D2.
What are the key properties of (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane]?
(4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] has a molecular weight of 527.73 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-8-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methoxy]-6-methylsulfanyl-7-(naphthalen-2-ylmethoxy)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,1'-cyclohexane] is sourced from PubChem (CID 102520782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).