[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

C24H30O8S — CID 11477122

IUPAC[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H30O8S/c1-23(2)31-21-22(32-23)30-20(16-27-14-18-10-6-4-7-11-18)24(21,17-29-33(3,25)26)28-15-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22-,24-/m1/s1
InChIKeyPGJBQSVDWSWVAB-JTOYRKQZSA-N
MW478.56 g/mol
LogP3.01
Rot. Bonds10

About [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate

[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (PubChem CID 11477122) has the molecular formula C24H30O8S and a molecular weight of 478.56 g/mol. Its IUPAC name is [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
PubChem CID11477122
Molecular FormulaC24H30O8S
Molecular Weight478.56 g/mol
Exact Mass478.17
IUPAC Name[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C24H30O8S/c1-23(2)31-21-22(32-23)30-20(16-27-14-18-10-6-4-7-11-18)24(21,17-29-33(3,25)26)28-15-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22-,24-/m1/s1
InChIKeyPGJBQSVDWSWVAB-JTOYRKQZSA-N
XLogP3.01
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate with MolForge

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Related Compounds

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-6-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 24807672
[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 101076927
(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
CID 101001366
[(2R,3S,4S,5S)-4-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl methanesulfonate
CID 11307316
(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
CID 11060496
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylic acid
CID 11702272
(3aR,5R,6S,6aR)-5-ethenyl-2,2-dimethyl-6-(2-methylprop-2-enyl)-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101139758
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808
2-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 11149732
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The IUPAC name of [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate (CID 11477122) is [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate.
What is the SMILES notation for [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The canonical SMILES for [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is CC1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@@](COS(C)(=O)=O)(OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
The InChIKey is PGJBQSVDWSWVAB-JTOYRKQZSA-N. The full InChI is InChI=1S/C24H30O8S/c1-23(2)31-21-22(32-23)30-20(16-27-14-18-10-6-4-7-11-18)24(21,17-29-33(3,25)26)28-15-19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22-,24-/m1/s1.
What are the key properties of [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate?
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate has a molecular weight of 478.56 g/mol, XLogP of 3.01, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate is sourced from PubChem (CID 11477122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).