(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene

C18H22OS — CID 102367653

IUPAC(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(CC)C=C[C@@](CC)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C18H22OS/c1-4-17-11-12-18(5-2,19-17)16(14(3)13-17)20-15-9-7-6-8-10-15/h6-12,16H,3-5,13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyUXQSYPFEAYERRU-FGTMMUONSA-N
MW286.44 g/mol
LogP4.99
Rot. Bonds4

About (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene

(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 102367653) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID102367653
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(CC)C=C[C@@](CC)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C18H22OS/c1-4-17-11-12-18(5-2,19-17)16(14(3)13-17)20-15-9-7-6-8-10-15/h6-12,16H,3-5,13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyUXQSYPFEAYERRU-FGTMMUONSA-N
XLogP4.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene with MolForge

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Related Compounds

5-Phenylsulfanyl-1-oxaspiro[5.5]undecane
CID 15456622
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790
(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367652
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975730
(3S)-5',5'-dimethylspiro[2,4-dihydrothiochromene-3,2'-oxolane]
CID 138984166
(1R,2R,5R)-3-methylidene-2-phenylsulfanyl-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 176428908
(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
CID 10660269
(2R,3R,4R)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
CID 14120611
2,2-Dimethyl-4-phenylsulfanyl-1-oxa-8-thiaspiro[4.5]decane
CID 21592620
2-(3-Benzylcyclohex-2-en-1-yl)oxyethylsulfanylbenzene
CID 141890493
2-[3-(4-Methylphenyl)sulfanylpropyl]-2-phenyloxolane
CID 155217671

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 102367653) is (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is C=C1C[C@]2(CC)C=C[C@@](CC)(O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is UXQSYPFEAYERRU-FGTMMUONSA-N. The full InChI is InChI=1S/C18H22OS/c1-4-17-11-12-18(5-2,19-17)16(14(3)13-17)20-15-9-7-6-8-10-15/h6-12,16H,3-5,13H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 286.44 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 102367653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).