(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

C16H21ClOSe — CID 10427575

IUPAC(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se](Cl)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21ClOSe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyQWLIGONOTNFSAS-XNRPHZJLSA-N
MW343.76 g/mol
LogP3.80
Rot. Bonds1

About (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 10427575) has the molecular formula C16H21ClOSe and a molecular weight of 343.76 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
PubChem CID10427575
Molecular FormulaC16H21ClOSe
Molecular Weight343.76 g/mol
Exact Mass344.04
IUPAC Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se](Cl)(c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C16H21ClOSe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1
InChIKeyQWLIGONOTNFSAS-XNRPHZJLSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10524885
3-bromo-3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266190
3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(1S,3R,5R,7R)-3-bromo-10,10-dimethyl-3-phenyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 10939038
10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
CID 100922164
(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266442
(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
CID 139266196
[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
CID 101128144
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (CID 10427575) is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13C[Se](Cl)(c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The InChIKey is QWLIGONOTNFSAS-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H21ClOSe/c1-15(2)12-8-9-16(15)11-19(17,18-14(16)10-12)13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,16-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane has a molecular weight of 343.76 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 10427575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).