1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol

C18H26O10S2 — CID 22308806

IUPAC1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H](C(O)(C(O)S(C)(=O)=O)S(C)(=O)=O)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H26O10S2/c1-17(2)27-13-12(25-10-11-8-6-5-7-9-11)14(26-15(13)28-17)18(20,30(4,23)24)16(19)29(3,21)22/h5-9,12-16,19-20H,10H2,1-4H3/t12-,13-,14+,15-,16?,18?/m1/s1
InChIKeyRNXUVTVFUSVEHI-ULJLEJDWSA-N
MW466.53 g/mol
LogP-0.46
Rot. Bonds7

About 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol

1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol (PubChem CID 22308806) has the molecular formula C18H26O10S2 and a molecular weight of 466.53 g/mol. Its IUPAC name is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol.

Molecular Properties

Compound Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol
PubChem CID22308806
Molecular FormulaC18H26O10S2
Molecular Weight466.53 g/mol
Exact Mass466.10
IUPAC Name1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol
SMILESCC1(C)O[C@H]2O[C@H](C(O)(C(O)S(C)(=O)=O)S(C)(=O)=O)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C18H26O10S2/c1-17(2)27-13-12(25-10-11-8-6-5-7-9-11)14(26-15(13)28-17)18(20,30(4,23)24)16(19)29(3,21)22/h5-9,12-16,19-20H,10H2,1-4H3/t12-,13-,14+,15-,16?,18?/m1/s1
InChIKeyRNXUVTVFUSVEHI-ULJLEJDWSA-N
XLogP-0.46
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol with MolForge

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Related Compounds

(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-ene-1,2-diol
CID 134905877
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 102233412
[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl trifluoromethanesulfonate
CID 11004172
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol?
The IUPAC name of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol (CID 22308806) is 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol.
What is the SMILES notation for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol?
The canonical SMILES for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol is CC1(C)O[C@H]2O[C@H](C(O)(C(O)S(C)(=O)=O)S(C)(=O)=O)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol?
The InChIKey is RNXUVTVFUSVEHI-ULJLEJDWSA-N. The full InChI is InChI=1S/C18H26O10S2/c1-17(2)27-13-12(25-10-11-8-6-5-7-9-11)14(26-15(13)28-17)18(20,30(4,23)24)16(19)29(3,21)22/h5-9,12-16,19-20H,10H2,1-4H3/t12-,13-,14+,15-,16?,18?/m1/s1.
What are the key properties of 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol?
1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol has a molecular weight of 466.53 g/mol, XLogP of -0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,2-bis(methylsulfonyl)ethane-1,2-diol is sourced from PubChem (CID 22308806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).