(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

C16H27ClOSe — CID 139266442

IUPAC(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC(C)/C=C/C[Se@]1(Cl)CC23CCC(C[C@H]2O1)C3(C)C
InChIInChI=1S/C16H27ClOSe/c1-12(2)6-5-9-19(17)11-16-8-7-13(15(16,3)4)10-14(16)18-19/h5-6,12-14H,7-11H2,1-4H3/b6-5+/t13?,14-,16?/m1/s1
InChIKeySDGCDZDKYIHOJB-ICRLJHHTSA-N
MW349.80 g/mol
LogP5.10
Rot. Bonds3

About (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane

(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 139266442) has the molecular formula C16H27ClOSe and a molecular weight of 349.80 g/mol. Its IUPAC name is (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
PubChem CID139266442
Molecular FormulaC16H27ClOSe
Molecular Weight349.80 g/mol
Exact Mass350.09
IUPAC Name(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
SMILESCC(C)/C=C/C[Se@]1(Cl)CC23CCC(C[C@H]2O1)C3(C)C
InChIInChI=1S/C16H27ClOSe/c1-12(2)6-5-9-19(17)11-16-8-7-13(15(16,3)4)10-14(16)18-19/h5-6,12-14H,7-11H2,1-4H3/b6-5+/t13?,14-,16?/m1/s1
InChIKeySDGCDZDKYIHOJB-ICRLJHHTSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.80
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
10',10'-dimethylspiro[1-oxa-2λ4-selenacyclopentane-2,3'-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane]-5-one
CID 100922164
3-bromo-10,10-dimethyl-3-[4-(trifluoromethyl)phenyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 139266191
(3,10,10-trimethyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decan-3-yl) 4-methylbenzenesulfonate
CID 139266196
4,11,11-trimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 85316647
3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 134896740
(3S,5R)-3-chloro-3-ethyl-10,10-dimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 139266369
(1S,5R,7R)-3-chloro-3,10,10-trimethyl-4-oxa-3lambda4-thiatricyclo[5.2.1.01,5]decane
CID 15249258
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
10,10-dimethyl-4-oxa-3lambda6-thiatricyclo[5.2.1.01,5]decane 3,3-dioxide
CID 13183373

Frequently Asked Questions

What is the IUPAC name of (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The IUPAC name of (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane (CID 139266442) is (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is CC(C)/C=C/C[Se@]1(Cl)CC23CCC(C[C@H]2O1)C3(C)C.
What is the InChIKey of (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
The InChIKey is SDGCDZDKYIHOJB-ICRLJHHTSA-N. The full InChI is InChI=1S/C16H27ClOSe/c1-12(2)6-5-9-19(17)11-16-8-7-13(15(16,3)4)10-14(16)18-19/h5-6,12-14H,7-11H2,1-4H3/b6-5+/t13?,14-,16?/m1/s1.
What are the key properties of (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane?
(5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane has a molecular weight of 349.80 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-chloro-10,10-dimethyl-3-[(E)-4-methylpent-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 139266442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).