4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid

C20H22O6S — CID 118387980

IUPAC4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2COC3C(OCc4ccccc4)COC23)c1
InChIInChI=1S/C20H22O6S/c1-13-7-8-18(27(21,22)23)15(9-13)16-11-25-20-17(12-26-19(16)20)24-10-14-5-3-2-4-6-14/h2-9,16-17,19-20H,10-12H2,1H3,(H,21,22,23)
InChIKeyMVLRCWJCAHAKPJ-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.71
Rot. Bonds5

About 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid

4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid (PubChem CID 118387980) has the molecular formula C20H22O6S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
PubChem CID118387980
Molecular FormulaC20H22O6S
Molecular Weight390.46 g/mol
Exact Mass390.11
IUPAC Name4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2COC3C(OCc4ccccc4)COC23)c1
InChIInChI=1S/C20H22O6S/c1-13-7-8-18(27(21,22)23)15(9-13)16-11-25-20-17(12-26-19(16)20)24-10-14-5-3-2-4-6-14/h2-9,16-17,19-20H,10-12H2,1H3,(H,21,22,23)
InChIKeyMVLRCWJCAHAKPJ-UHFFFAOYSA-N
XLogP2.71
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
[(3S,3aR,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
N-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 162951488
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2,5-dimethoxybenzenesulfonamide
CID 11886502
[(2R,3R,4R,5R)-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 4-methylbenzenesulfonate
CID 171126341
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 101362478

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid (CID 118387980) is 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C2COC3C(OCc4ccccc4)COC23)c1.
What is the InChIKey of 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid?
The InChIKey is MVLRCWJCAHAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6S/c1-13-7-8-18(27(21,22)23)15(9-13)16-11-25-20-17(12-26-19(16)20)24-10-14-5-3-2-4-6-14/h2-9,16-17,19-20H,10-12H2,1H3,(H,21,22,23).
What are the key properties of 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid?
4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid has a molecular weight of 390.46 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 118387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).