(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

C22H32O4 — CID 56679842

IUPAC(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCCO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,23H,7-11H2,1-6H3/t13-,14+,22+/m1/s1
InChIKeyZOEPRXLQJNDRJT-QLEMLULZSA-N
MW360.49 g/mol
LogP4.54
Rot. Bonds3

About (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (PubChem CID 56679842) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.

Molecular Properties

Compound Name(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
PubChem CID56679842
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
SMILESCCO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O
InChIInChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,23H,7-11H2,1-6H3/t13-,14+,22+/m1/s1
InChIKeyZOEPRXLQJNDRJT-QLEMLULZSA-N
XLogP4.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The IUPAC name of (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione (CID 56679842) is (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione.
What is the SMILES notation for (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The canonical SMILES for (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is CCO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O.
What is the InChIKey of (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
The InChIKey is ZOEPRXLQJNDRJT-QLEMLULZSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-26-13-11-14-21(4,5)9-8-10-22(14,6)17-16(13)18(23)15(12(2)3)19(24)20(17)25/h12-14,23H,7-11H2,1-6H3/t13-,14+,22+/m1/s1.
What are the key properties of (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione?
(4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione has a molecular weight of 360.49 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aS,10R)-10-ethoxy-1-hydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione is sourced from PubChem (CID 56679842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).