trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one

C28H40O3Se — CID 58103748

IUPACtrans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC[Se]c2ccccc2)C(=O)C1
InChIInChI=1S/C28H40O3Se/c1-20-9-13-26(2,25(29)19-20)23-10-14-27(3)24(11-15-28(27)30-16-17-31-28)22(23)12-18-32-21-7-5-4-6-8-21/h4-8,20,22-24H,9-19H2,1-3H3/t20-,22+,23?,24?,26+,27-/m0/s1
InChIKeyDTLBVFCJSLKZPX-BQPYDXPFSA-N
MW503.59 g/mol
LogP5.41
Rot. Bonds5

About trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one

trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one (PubChem CID 58103748) has the molecular formula C28H40O3Se and a molecular weight of 503.59 g/mol. Its IUPAC name is trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
PubChem CID58103748
Molecular FormulaC28H40O3Se
Molecular Weight503.59 g/mol
Exact Mass504.21
IUPAC Nametrans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC[Se]c2ccccc2)C(=O)C1
InChIInChI=1S/C28H40O3Se/c1-20-9-13-26(2,25(29)19-20)23-10-14-27(3)24(11-15-28(27)30-16-17-31-28)22(23)12-18-32-21-7-5-4-6-8-21/h4-8,20,22-24H,9-19H2,1-3H3/t20-,22+,23?,24?,26+,27-/m0/s1
InChIKeyDTLBVFCJSLKZPX-BQPYDXPFSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The IUPAC name of trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one (CID 58103748) is trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one is C[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CCC34OCCO4)[C@@H]2CC[Se]c2ccccc2)C(=O)C1.
What is the InChIKey of trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
The InChIKey is DTLBVFCJSLKZPX-BQPYDXPFSA-N. The full InChI is InChI=1S/C28H40O3Se/c1-20-9-13-26(2,25(29)19-20)23-10-14-27(3)24(11-15-28(27)30-16-17-31-28)22(23)12-18-32-21-7-5-4-6-8-21/h4-8,20,22-24H,9-19H2,1-3H3/t20-,22+,23?,24?,26+,27-/m0/s1.
What are the key properties of trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one?
trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one has a molecular weight of 503.59 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(2-phenylselanylethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-2,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 58103748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).