2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

C21H26O8S — CID 122669013

IUPAC2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc2c1C(S(=O)(=O)C1CCC3(C=C1C(=O)O)OC(CO)C(CO)O3)CC2
InChIInChI=1S/C21H26O8S/c1-12-3-2-4-13-5-6-18(19(12)13)30(26,27)17-7-8-21(9-14(17)20(24)25)28-15(10-22)16(11-23)29-21/h2-4,9,15-18,22-23H,5-8,10-11H2,1H3,(H,24,25)
InChIKeyVZYNCWMOGJURBY-UHFFFAOYSA-N
MW438.50 g/mol
LogP1.04
Rot. Bonds5

About 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid

2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (PubChem CID 122669013) has the molecular formula C21H26O8S and a molecular weight of 438.50 g/mol. Its IUPAC name is 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.

Molecular Properties

Compound Name2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
PubChem CID122669013
Molecular FormulaC21H26O8S
Molecular Weight438.50 g/mol
Exact Mass438.13
IUPAC Name2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
SMILESCc1cccc2c1C(S(=O)(=O)C1CCC3(C=C1C(=O)O)OC(CO)C(CO)O3)CC2
InChIInChI=1S/C21H26O8S/c1-12-3-2-4-13-5-6-18(19(12)13)30(26,27)17-7-8-21(9-14(17)20(24)25)28-15(10-22)16(11-23)29-21/h2-4,9,15-18,22-23H,5-8,10-11H2,1H3,(H,24,25)
InChIKeyVZYNCWMOGJURBY-UHFFFAOYSA-N
XLogP1.04
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The IUPAC name of 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid (CID 122669013) is 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid.
What is the SMILES notation for 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The canonical SMILES for 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is Cc1cccc2c1C(S(=O)(=O)C1CCC3(C=C1C(=O)O)OC(CO)C(CO)O3)CC2.
What is the InChIKey of 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
The InChIKey is VZYNCWMOGJURBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O8S/c1-12-3-2-4-13-5-6-18(19(12)13)30(26,27)17-7-8-21(9-14(17)20(24)25)28-15(10-22)16(11-23)29-21/h2-4,9,15-18,22-23H,5-8,10-11H2,1H3,(H,24,25).
What are the key properties of 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid?
2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid has a molecular weight of 438.50 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hydroxymethyl)-8-[(7-methyl-2,3-dihydro-1H-inden-1-yl)sulfonyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylic acid is sourced from PubChem (CID 122669013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).