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

C24H34OS — CID 102367651

IUPAC(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(CCCCC)C=C[C@@](CCCCC)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H34OS/c1-4-6-11-15-23-17-18-24(25-23,16-12-7-5-2)22(20(3)19-23)26-21-13-9-8-10-14-21/h8-10,13-14,17-18,22H,3-7,11-12,15-16,19H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyHDTSLVUWXXCRSA-TZRRMPRUSA-N
MW370.60 g/mol
LogP7.33
Rot. Bonds10

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

(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 102367651) has the molecular formula C24H34OS and a molecular weight of 370.60 g/mol. Its IUPAC name is (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
PubChem CID102367651
Molecular FormulaC24H34OS
Molecular Weight370.60 g/mol
Exact Mass370.23
IUPAC Name(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
SMILESC=C1C[C@]2(CCCCC)C=C[C@@](CCCCC)(O2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C24H34OS/c1-4-6-11-15-23-17-18-24(25-23,16-12-7-5-2)22(20(3)19-23)26-21-13-9-8-10-14-21/h8-10,13-14,17-18,22H,3-7,11-12,15-16,19H2,1-2H3/t22-,23+,24-/m1/s1
InChIKeyHDTSLVUWXXCRSA-TZRRMPRUSA-N
XLogP7.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,5R)-3-methylidene-1,5-dipentyl-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
(1R,2R,5R)-1,5-dimethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367652
(1R,2R,5R)-1,5-diethyl-3-methylidene-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene
CID 102367653
(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
1-(4-Hexoxycyclohexa-1,5-dien-1-yl)sulfanyl-4-hexylbenzene
CID 129229841
2,2-Dimethyl-3-phenyl-3-(phenylsulfanylmethyl)oxirane
CID 164898624
2-Methyl-3-phenyl-3-(phenylsulfanylmethyl)-2-propyloxirane
CID 164898626
2,2-dimethyl-3-phenyl-3-[(1S)-1-phenylsulfanylethyl]oxirane
CID 164898628
2,2-Dimethyl-3-phenyl-3-(1-phenylsulfanylethyl)oxirane
CID 175377425
(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene (CID 102367651) is (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is C=C1C[C@]2(CCCCC)C=C[C@@](CCCCC)(O2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is HDTSLVUWXXCRSA-TZRRMPRUSA-N. The full InChI is InChI=1S/C24H34OS/c1-4-6-11-15-23-17-18-24(25-23,16-12-7-5-2)22(20(3)19-23)26-21-13-9-8-10-14-21/h8-10,13-14,17-18,22H,3-7,11-12,15-16,19H2,1-2H3/t22-,23+,24-/m1/s1.
What are the key properties of (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene?
(1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 370.60 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-3-methylidene-1,5-dipentyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 102367651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).