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

C16H18OS — CID 102367652

IUPAC(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18OS/c1-12-11-15(2)9-10-16(3,17-15)14(12)18-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyHHJLMPGZROGSHK-OWCLPIDISA-N
MW258.39 g/mol
LogP4.21
Rot. Bonds2

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

(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 102367652) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID102367652
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18OS/c1-12-11-15(2)9-10-16(3,17-15)14(12)18-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyHHJLMPGZROGSHK-OWCLPIDISA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.21
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-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene with MolForge

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Related Compounds

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
14-Phenylsulfanyl-7-oxadispiro[5.1.58.26]pentadec-14-ene
CID 13171791
14-Phenylsulfanyl-6-oxadispiro[4.1.57.25]tetradec-13-ene
CID 13171792
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367653
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975730
(1R,2R,5R)-3-methylidene-2-phenylsulfanyl-1,5-dipropyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 176428908
2,2-Dimethyl-4-phenylsulfanyl-1-oxa-8-thiaspiro[4.5]decane
CID 21592620
tributyl-[2-[(2S,3S,5R,6S)-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]prop-2-enyl]stannane
CID 11954585
(2S,3R,5S,6S)-3,5-dimethyl-2-phenylsulfanyl-6-prop-1-en-2-yloxane
CID 42597013
2,2-Dimethyl-4-[2-(phenylsulfanyl)ethenyl]-3,6-dihydro-2H-pyran
CID 71395626
(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367651

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 102367652) is (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is C=C1C[C@]2(C)C=C[C@@](C)(O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is HHJLMPGZROGSHK-OWCLPIDISA-N. The full InChI is InChI=1S/C16H18OS/c1-12-11-15(2)9-10-16(3,17-15)14(12)18-13-7-5-4-6-8-13/h4-10,14H,1,11H2,2-3H3/t14-,15+,16-/m1/s1.
What are the key properties of (1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 258.39 g/mol, XLogP of 4.21, 2 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-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 102367652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).