2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene

C20H26O4S — CID 67129345

IUPAC2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
SMILESCC(C)(C)O.CS(=O)(=O)CCCOc1ccc2c(c1)-c1cccc-2c1
InChIInChI=1S/C16H16O3S.C4H10O/c1-20(17,18)9-3-8-19-14-6-7-15-12-4-2-5-13(10-12)16(15)11-14;1-4(2,3)5/h2,4-7,10-11H,3,8-9H2,1H3;5H,1-3H3
InChIKeyVQHDVVNMMQABOJ-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.92
Rot. Bonds5

About 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene

2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene (PubChem CID 67129345) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene.

Molecular Properties

Compound Name2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
PubChem CID67129345
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene
SMILESCC(C)(C)O.CS(=O)(=O)CCCOc1ccc2c(c1)-c1cccc-2c1
InChIInChI=1S/C16H16O3S.C4H10O/c1-20(17,18)9-3-8-19-14-6-7-15-12-4-2-5-13(10-12)16(15)11-14;1-4(2,3)5/h2,4-7,10-11H,3,8-9H2,1H3;5H,1-3H3
InChIKeyVQHDVVNMMQABOJ-UHFFFAOYSA-N
XLogP3.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene?
The IUPAC name of 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene (CID 67129345) is 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene.
What is the SMILES notation for 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene?
The canonical SMILES for 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene is CC(C)(C)O.CS(=O)(=O)CCCOc1ccc2c(c1)-c1cccc-2c1.
What is the InChIKey of 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene?
The InChIKey is VQHDVVNMMQABOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S.C4H10O/c1-20(17,18)9-3-8-19-14-6-7-15-12-4-2-5-13(10-12)16(15)11-14;1-4(2,3)5/h2,4-7,10-11H,3,8-9H2,1H3;5H,1-3H3.
What are the key properties of 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene?
2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene has a molecular weight of 362.49 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-2-ol;4-(3-methylsulfonylpropoxy)tricyclo[6.3.1.02,7]dodeca-1(11),2(7),3,5,8(12),9-hexaene is sourced from PubChem (CID 67129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).