[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C26H34O7S — CID 13053250

IUPAC[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc2cc(C(OC)(OC)C(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1
InChIInChI=1S/C26H34O7S/c1-17(33-34(28,29)16-25-12-11-20(15-23(25)27)24(25,2)3)26(31-5,32-6)21-9-7-19-14-22(30-4)10-8-18(19)13-21/h7-10,13-14,17,20H,11-12,15-16H2,1-6H3
InChIKeySJHNBXBCXTWIDL-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.42
Rot. Bonds9

About [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 13053250) has the molecular formula C26H34O7S and a molecular weight of 490.62 g/mol. Its IUPAC name is [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID13053250
Molecular FormulaC26H34O7S
Molecular Weight490.62 g/mol
Exact Mass490.20
IUPAC Name[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCOc1ccc2cc(C(OC)(OC)C(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1
InChIInChI=1S/C26H34O7S/c1-17(33-34(28,29)16-25-12-11-20(15-23(25)27)24(25,2)3)26(31-5,32-6)21-9-7-19-14-22(30-4)10-8-18(19)13-21/h7-10,13-14,17,20H,11-12,15-16H2,1-6H3
InChIKeySJHNBXBCXTWIDL-UHFFFAOYSA-N
XLogP4.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 13053250) is [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is COc1ccc2cc(C(OC)(OC)C(C)OS(=O)(=O)CC34CCC(CC3=O)C4(C)C)ccc2c1.
What is the InChIKey of [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is SJHNBXBCXTWIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O7S/c1-17(33-34(28,29)16-25-12-11-20(15-23(25)27)24(25,2)3)26(31-5,32-6)21-9-7-19-14-22(30-4)10-8-18(19)13-21/h7-10,13-14,17,20H,11-12,15-16H2,1-6H3.
What are the key properties of [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 490.62 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dimethoxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 13053250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).