(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene

C20H26O2S — CID 11232790

IUPAC(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
SMILESCC(C)[C@H]1CC[C@@]23O[C@@H](CC=C2S(=O)c2ccccc2)C[C@]13C
InChIInChI=1S/C20H26O2S/c1-14(2)17-11-12-20-18(23(21)16-7-5-4-6-8-16)10-9-15(22-20)13-19(17,20)3/h4-8,10,14-15,17H,9,11-13H2,1-3H3/t15-,17+,19+,20+,23?/m0/s1
InChIKeyXTBDLCGJISYJBD-YMVJJQBLSA-N
MW330.49 g/mol
LogP4.68
Rot. Bonds3

About (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene

(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene (PubChem CID 11232790) has the molecular formula C20H26O2S and a molecular weight of 330.49 g/mol. Its IUPAC name is (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene.

Molecular Properties

Compound Name(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
PubChem CID11232790
Molecular FormulaC20H26O2S
Molecular Weight330.49 g/mol
Exact Mass330.17
IUPAC Name(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
SMILESCC(C)[C@H]1CC[C@@]23O[C@@H](CC=C2S(=O)c2ccccc2)C[C@]13C
InChIInChI=1S/C20H26O2S/c1-14(2)17-11-12-20-18(23(21)16-7-5-4-6-8-16)10-9-15(22-20)13-19(17,20)3/h4-8,10,14-15,17H,9,11-13H2,1-3H3/t15-,17+,19+,20+,23?/m0/s1
InChIKeyXTBDLCGJISYJBD-YMVJJQBLSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene with MolForge

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Related Compounds

(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene
CID 11339219
(1S,2S,6S,7R,11R)-11-methoxy-1,2,6-trimethyl-8-phenylsulfanyltricyclo[5.3.1.02,6]undec-8-ene
CID 10991093
(1R,5S,8S)-6-methoxy-5-(methoxymethyl)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undeca-6,9-diene
CID 11759315
(1S,4R,5R,7S)-5-methyl-10-phenylsulfanyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 12152478
4-(benzenesulfinyl)-7-methyl-7b-propan-2-yl-2,3,4,4a,5,6-hexahydro-1aH-azuleno[4,5-b]oxirene
CID 101354771

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene?
The IUPAC name of (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene (CID 11232790) is (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene.
What is the SMILES notation for (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene?
The canonical SMILES for (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene is CC(C)[C@H]1CC[C@@]23O[C@@H](CC=C2S(=O)c2ccccc2)C[C@]13C.
What is the InChIKey of (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene?
The InChIKey is XTBDLCGJISYJBD-YMVJJQBLSA-N. The full InChI is InChI=1S/C20H26O2S/c1-14(2)17-11-12-20-18(23(21)16-7-5-4-6-8-16)10-9-15(22-20)13-19(17,20)3/h4-8,10,14-15,17H,9,11-13H2,1-3H3/t15-,17+,19+,20+,23?/m0/s1.
What are the key properties of (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene?
(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene has a molecular weight of 330.49 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene is sourced from PubChem (CID 11232790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).