(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate

C22H32O4 — CID 162872612

IUPAC(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate
SMILESCC(=O)OC1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2
InChIInChI=1S/C22H32O4/c1-12(2)16-18(24)19(25)17-14(20(16)26-13(3)23)8-9-15-21(4,5)10-7-11-22(15,17)6/h12,15,20,24H,7-11H2,1-6H3
InChIKeyYGQBDNLXSFXWNB-UHFFFAOYSA-N
MW360.49 g/mol
LogP4.89
Rot. Bonds2

About (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate

(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate (PubChem CID 162872612) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate.

Molecular Properties

Compound Name(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate
PubChem CID162872612
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate
SMILESCC(=O)OC1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2
InChIInChI=1S/C22H32O4/c1-12(2)16-18(24)19(25)17-14(20(16)26-13(3)23)8-9-15-21(4,5)10-7-11-22(15,17)6/h12,15,20,24H,7-11H2,1-6H3
InChIKeyYGQBDNLXSFXWNB-UHFFFAOYSA-N
XLogP4.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate?
The IUPAC name of (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate (CID 162872612) is (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate.
What is the SMILES notation for (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate?
The canonical SMILES for (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate is CC(=O)OC1C2=C(C(=O)C(O)=C1C(C)C)C1(C)CCCC(C)(C)C1CC2.
What is the InChIKey of (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate?
The InChIKey is YGQBDNLXSFXWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-12(2)16-18(24)19(25)17-14(20(16)26-13(3)23)8-9-15-21(4,5)10-7-11-22(15,17)6/h12,15,20,24H,7-11H2,1-6H3.
What are the key properties of (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate?
(3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate has a molecular weight of 360.49 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl) acetate is sourced from PubChem (CID 162872612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).