(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene

C22H22O2S — CID 10991725

IUPAC(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
SMILESC1=C[C@@H](OCc2ccccc2)[C@H]2CCC(Sc3ccccc3)=C[C@@H]1O2
InChIInChI=1S/C22H22O2S/c1-3-7-17(8-4-1)16-23-21-13-11-18-15-20(12-14-22(21)24-18)25-19-9-5-2-6-10-19/h1-11,13,15,18,21-22H,12,14,16H2/t18-,21-,22-/m1/s1
InChIKeyCWPQJNVVRISGIO-STZQEDGTSA-N
MW350.48 g/mol
LogP5.37
Rot. Bonds5

About (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene

(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene (PubChem CID 10991725) has the molecular formula C22H22O2S and a molecular weight of 350.48 g/mol. Its IUPAC name is (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene.

Molecular Properties

Compound Name(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
PubChem CID10991725
Molecular FormulaC22H22O2S
Molecular Weight350.48 g/mol
Exact Mass350.13
IUPAC Name(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene
SMILESC1=C[C@@H](OCc2ccccc2)[C@H]2CCC(Sc3ccccc3)=C[C@@H]1O2
InChIInChI=1S/C22H22O2S/c1-3-7-17(8-4-1)16-23-21-13-11-18-15-20(12-14-22(21)24-18)25-19-9-5-2-6-10-19/h1-11,13,15,18,21-22H,12,14,16H2/t18-,21-,22-/m1/s1
InChIKeyCWPQJNVVRISGIO-STZQEDGTSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.48
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene with MolForge

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Related Compounds

(1R,6R,7S)-7-phenylmethoxy-3-phenylsulfanyl-9-oxabicyclo[4.2.1]non-2-ene
CID 11046030
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CID 46702922
(1R,3E,7R,8S)-8-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[5.2.1]dec-3-ene
CID 11110956
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
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[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
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3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
CID 101008861
CID 101008861
(1R,4S,7S)-4-phenylmethoxyspiro[8-oxabicyclo[3.2.1]oct-2-ene-7,3'-furan]-2'-one
CID 139261344
2-phenylmethoxyoxetane
CID 23030739
(1R,2S,4R,5S)-3-chloro-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]oct-6-ene
CID 102431638

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene?
The IUPAC name of (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene (CID 10991725) is (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene.
What is the SMILES notation for (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene?
The canonical SMILES for (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene is C1=C[C@@H](OCc2ccccc2)[C@H]2CCC(Sc3ccccc3)=C[C@@H]1O2.
What is the InChIKey of (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene?
The InChIKey is CWPQJNVVRISGIO-STZQEDGTSA-N. The full InChI is InChI=1S/C22H22O2S/c1-3-7-17(8-4-1)16-23-21-13-11-18-15-20(12-14-22(21)24-18)25-19-9-5-2-6-10-19/h1-11,13,15,18,21-22H,12,14,16H2/t18-,21-,22-/m1/s1.
What are the key properties of (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene?
(1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene has a molecular weight of 350.48 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7R)-7-phenylmethoxy-3-phenylsulfanyl-10-oxabicyclo[4.3.1]deca-2,8-diene is sourced from PubChem (CID 10991725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).