(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide

C13H20O3S — CID 99975491

IUPAC(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide
SMILESC[C@@H]1[C@H]2CC3C[C@@H]4C[C@H](C3)CC2(C4)OS1(=O)=O
InChIInChI=1S/C13H20O3S/c1-8-12-5-9-2-10-4-11(3-9)7-13(12,6-10)16-17(8,14)15/h8-12H,2-7H2,1H3/t8-,9?,10-,11+,12-,13?/m1/s1
InChIKeyXRDLIOJNINEUQK-QDEWEPPJSA-N
MW256.37 g/mol
LogP2.32
Rot. Bonds

About (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide

(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide (PubChem CID 99975491) has the molecular formula C13H20O3S and a molecular weight of 256.37 g/mol. Its IUPAC name is (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide.

Molecular Properties

Compound Name(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide
PubChem CID99975491
Molecular FormulaC13H20O3S
Molecular Weight256.37 g/mol
Exact Mass256.11
IUPAC Name(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide
SMILESC[C@@H]1[C@H]2CC3C[C@@H]4C[C@H](C3)CC2(C4)OS1(=O)=O
InChIInChI=1S/C13H20O3S/c1-8-12-5-9-2-10-4-11(3-9)7-13(12,6-10)16-17(8,14)15/h8-12H,2-7H2,1H3/t8-,9?,10-,11+,12-,13?/m1/s1
InChIKeyXRDLIOJNINEUQK-QDEWEPPJSA-N
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide with MolForge

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Related Compounds

adamantane;1-methyladamantane
CID 53425859
(4S)-4-methyltricyclo[4.3.1.03,8]decan-4-ol
CID 135037653
1,2,3,7,8-pentamethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 140655045
adamantane;ethane
CID 90892828
7,9-dimethyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
CID 59623155
pentacyclo[9.5.1.13,9.15,15.17,13]icosane
CID 86001136
2'-methylspiro[adamantane-2,1'-cyclopropane]
CID 91748046
(6S)-6-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 59229021
(4R)-4-methyltetracyclo[5.2.1.03,8.05,8]decane
CID 149085298
N-(1-adamantyl)methanesulfonamide
CID 2932031
1-[(1R)-1-chloroethyl]adamantane
CID 94672919
1-ethyltricyclo[2.2.1.02,6]heptane
CID 12951260

Frequently Asked Questions

What is the IUPAC name of (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide?
The IUPAC name of (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide (CID 99975491) is (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide.
What is the SMILES notation for (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide?
The canonical SMILES for (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide is C[C@@H]1[C@H]2CC3C[C@@H]4C[C@H](C3)CC2(C4)OS1(=O)=O.
What is the InChIKey of (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide?
The InChIKey is XRDLIOJNINEUQK-QDEWEPPJSA-N. The full InChI is InChI=1S/C13H20O3S/c1-8-12-5-9-2-10-4-11(3-9)7-13(12,6-10)16-17(8,14)15/h8-12H,2-7H2,1H3/t8-,9?,10-,11+,12-,13?/m1/s1.
What are the key properties of (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide?
(4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide has a molecular weight of 256.37 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,9S,11R)-4-methyl-2-oxa-3λ6-thiatetracyclo[7.3.1.17,11.01,5]tetradecane 3,3-dioxide is sourced from PubChem (CID 99975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).