1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone

C22H36O3 — CID 142894679

IUPAC1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone
SMILESCCC1C2C(OC)C=C3CC(OC)CCC3(C)C2CCC1(C)C(C)=O
InChIInChI=1S/C22H36O3/c1-7-17-20-18(9-11-21(17,3)14(2)23)22(4)10-8-16(24-5)12-15(22)13-19(20)25-6/h13,16-20H,7-12H2,1-6H3
InChIKeyXGYRQDGTRXAXNU-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.79
Rot. Bonds4

About 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone

1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone (PubChem CID 142894679) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone
PubChem CID142894679
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone
SMILESCCC1C2C(OC)C=C3CC(OC)CCC3(C)C2CCC1(C)C(C)=O
InChIInChI=1S/C22H36O3/c1-7-17-20-18(9-11-21(17,3)14(2)23)22(4)10-8-16(24-5)12-15(22)13-19(20)25-6/h13,16-20H,7-12H2,1-6H3
InChIKeyXGYRQDGTRXAXNU-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone?
The IUPAC name of 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone (CID 142894679) is 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone.
What is the SMILES notation for 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone?
The canonical SMILES for 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone is CCC1C2C(OC)C=C3CC(OC)CCC3(C)C2CCC1(C)C(C)=O.
What is the InChIKey of 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone?
The InChIKey is XGYRQDGTRXAXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-7-17-20-18(9-11-21(17,3)14(2)23)22(4)10-8-16(24-5)12-15(22)13-19(20)25-6/h13,16-20H,7-12H2,1-6H3.
What are the key properties of 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone?
1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone has a molecular weight of 348.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-7,10-dimethoxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl)ethanone is sourced from PubChem (CID 142894679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).