2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)

C23H33OY+2 — CID 21032917

IUPAC2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)
SMILESCOC1CCC2C(CCC3CC(c4cc(C)[c-]c(C)c4)CCC32)C1.[Y+3]
InChIInChI=1S/C23H33O.Y/c1-15-10-16(2)12-20(11-15)17-6-8-22-18(13-17)4-5-19-14-21(24-3)7-9-23(19)22;/h11-12,17-19,21-23H,4-9,13-14H2,1-3H3;/q-1;+3
InChIKeyWKRLOPNUFBAMDJ-UHFFFAOYSA-N
MW414.42 g/mol
LogP5.83
Rot. Bonds2

About 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)

2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+) (PubChem CID 21032917) has the molecular formula C23H33OY+2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)
PubChem CID21032917
Molecular FormulaC23H33OY+2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)
SMILESCOC1CCC2C(CCC3CC(c4cc(C)[c-]c(C)c4)CCC32)C1.[Y+3]
InChIInChI=1S/C23H33O.Y/c1-15-10-16(2)12-20(11-15)17-6-8-22-18(13-17)4-5-19-14-21(24-3)7-9-23(19)22;/h11-12,17-19,21-23H,4-9,13-14H2,1-3H3;/q-1;+3
InChIKeyWKRLOPNUFBAMDJ-UHFFFAOYSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)?
The IUPAC name of 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+) (CID 21032917) is 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+).
What is the SMILES notation for 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)?
The canonical SMILES for 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+) is COC1CCC2C(CCC3CC(c4cc(C)[c-]c(C)c4)CCC32)C1.[Y+3].
What is the InChIKey of 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)?
The InChIKey is WKRLOPNUFBAMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33O.Y/c1-15-10-16(2)12-20(11-15)17-6-8-22-18(13-17)4-5-19-14-21(24-3)7-9-23(19)22;/h11-12,17-19,21-23H,4-9,13-14H2,1-3H3;/q-1;+3.
What are the key properties of 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+)?
2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+) has a molecular weight of 414.42 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-4-id-1-yl)-7-methoxy-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene;yttrium(3+) is sourced from PubChem (CID 21032917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).