(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one

C22H29O5P — CID 71179593

IUPAC(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(C)cc(C)c1C1=C(OP2(=O)OC(C)(C)O2)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29O5P/c1-6-15-12-13(2)11-14(3)18(15)19-20(23)16-9-7-8-10-17(16)21(19)25-28(24)26-22(4,5)27-28/h11-12,16-17H,6-10H2,1-5H3/t16-,17+/m1/s1
InChIKeyWHGGWPWNWSIGEF-SJORKVTESA-N
MW404.44 g/mol
LogP5.87
Rot. Bonds4

About (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one

(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one (PubChem CID 71179593) has the molecular formula C22H29O5P and a molecular weight of 404.44 g/mol. Its IUPAC name is (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
PubChem CID71179593
Molecular FormulaC22H29O5P
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Name(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one
SMILESCCc1cc(C)cc(C)c1C1=C(OP2(=O)OC(C)(C)O2)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H29O5P/c1-6-15-12-13(2)11-14(3)18(15)19-20(23)16-9-7-8-10-17(16)21(19)25-28(24)26-22(4,5)27-28/h11-12,16-17H,6-10H2,1-5H3/t16-,17+/m1/s1
InChIKeyWHGGWPWNWSIGEF-SJORKVTESA-N
XLogP5.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The IUPAC name of (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one (CID 71179593) is (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The canonical SMILES for (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one is CCc1cc(C)cc(C)c1C1=C(OP2(=O)OC(C)(C)O2)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
The InChIKey is WHGGWPWNWSIGEF-SJORKVTESA-N. The full InChI is InChI=1S/C22H29O5P/c1-6-15-12-13(2)11-14(3)18(15)19-20(23)16-9-7-8-10-17(16)21(19)25-28(24)26-22(4,5)27-28/h11-12,16-17H,6-10H2,1-5H3/t16-,17+/m1/s1.
What are the key properties of (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one?
(3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one has a molecular weight of 404.44 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3-[(4,4-dimethyl-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl)oxy]-2-(2-ethyl-4,6-dimethylphenyl)-3a,4,5,6,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 71179593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).