(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane

C19H25ClOSe — CID 15252047

IUPAC(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se@@](Cl)(C/C=C/c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C19H25ClOSe/c1-18(2)16-10-11-19(18)14-22(20,21-17(19)13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,10-14H2,1-2H3/b9-6+/t16-,17-,19-/m1/s1
InChIKeyDLDOXVSFIWMRIU-OWIVVIOZSA-N
MW383.82 g/mol
LogP5.61
Rot. Bonds3

About (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane (PubChem CID 15252047) has the molecular formula C19H25ClOSe and a molecular weight of 383.82 g/mol. Its IUPAC name is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane.

Molecular Properties

Compound Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane
PubChem CID15252047
Molecular FormulaC19H25ClOSe
Molecular Weight383.82 g/mol
Exact Mass384.08
IUPAC Name(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane
SMILESCC1(C)[C@@H]2CC[C@]13C[Se@@](Cl)(C/C=C/c1ccccc1)O[C@@H]3C2
InChIInChI=1S/C19H25ClOSe/c1-18(2)16-10-11-19(18)14-22(20,21-17(19)13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,10-14H2,1-2H3/b9-6+/t16-,17-,19-/m1/s1
InChIKeyDLDOXVSFIWMRIU-OWIVVIOZSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.82
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane?
The IUPAC name of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane (CID 15252047) is (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane.
What is the SMILES notation for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane?
The canonical SMILES for (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane is CC1(C)[C@@H]2CC[C@]13C[Se@@](Cl)(C/C=C/c1ccccc1)O[C@@H]3C2.
What is the InChIKey of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane?
The InChIKey is DLDOXVSFIWMRIU-OWIVVIOZSA-N. The full InChI is InChI=1S/C19H25ClOSe/c1-18(2)16-10-11-19(18)14-22(20,21-17(19)13-16)12-6-9-15-7-4-3-5-8-15/h3-9,16-17H,10-14H2,1-2H3/b9-6+/t16-,17-,19-/m1/s1.
What are the key properties of (1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane?
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane has a molecular weight of 383.82 g/mol, XLogP of 5.61, 3 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-[(E)-3-phenylprop-2-enyl]-4-oxa-3lambda4-selenatricyclo[5.2.1.01,5]decane is sourced from PubChem (CID 15252047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).