(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]

C20H26O5S — CID 101270794

IUPAC(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]
SMILESCc1ccc(S(=O)(=O)[C@H]2CC[C@H]3CCC[C@]34CC3(OCCO3)[C@H]2O4)cc1
InChIInChI=1S/C20H26O5S/c1-14-4-7-16(8-5-14)26(21,22)17-9-6-15-3-2-10-19(15)13-20(18(17)25-19)23-11-12-24-20/h4-5,7-8,15,17-18H,2-3,6,9-13H2,1H3/t15-,17+,18+,19+/m1/s1
InChIKeyFRWHJTXKHDTSKX-BVBHFADKSA-N
MW378.49 g/mol
LogP3.00
Rot. Bonds2

About (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]

(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] (PubChem CID 101270794) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane].

Molecular Properties

Compound Name(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]
PubChem CID101270794
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]
SMILESCc1ccc(S(=O)(=O)[C@H]2CC[C@H]3CCC[C@]34CC3(OCCO3)[C@H]2O4)cc1
InChIInChI=1S/C20H26O5S/c1-14-4-7-16(8-5-14)26(21,22)17-9-6-15-3-2-10-19(15)13-20(18(17)25-19)23-11-12-24-20/h4-5,7-8,15,17-18H,2-3,6,9-13H2,1H3/t15-,17+,18+,19+/m1/s1
InChIKeyFRWHJTXKHDTSKX-BVBHFADKSA-N
XLogP3.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]?
The IUPAC name of (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] (CID 101270794) is (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane].
What is the SMILES notation for (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]?
The canonical SMILES for (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] is Cc1ccc(S(=O)(=O)[C@H]2CC[C@H]3CCC[C@]34CC3(OCCO3)[C@H]2O4)cc1.
What is the InChIKey of (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]?
The InChIKey is FRWHJTXKHDTSKX-BVBHFADKSA-N. The full InChI is InChI=1S/C20H26O5S/c1-14-4-7-16(8-5-14)26(21,22)17-9-6-15-3-2-10-19(15)13-20(18(17)25-19)23-11-12-24-20/h4-5,7-8,15,17-18H,2-3,6,9-13H2,1H3/t15-,17+,18+,19+/m1/s1.
What are the key properties of (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane]?
(1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] has a molecular weight of 378.49 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R,8'S,9'R)-8'-(4-methylphenyl)sulfonylspiro[1,3-dioxolane-2,10'-12-oxatricyclo[7.2.1.01,5]dodecane] is sourced from PubChem (CID 101270794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).