[(1R,4bS,8aS)-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 162872613

IUPAC[(1R,4bS,8aS)-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)O[C@@H]1C2=C(C(=O)C(O)=C1C(C)C)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
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/t15-,20+,22-/m0/s1
InChIKeyYGQBDNLXSFXWNB-GNSUPJDDSA-N
MW360.49 g/mol
LogP4.89
Rot. Bonds2

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

[(1R,4bS,8aS)-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 162872613) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,4bS,8aS)-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[(1R,4bS,8aS)-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 CID162872613
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,4bS,8aS)-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)O[C@@H]1C2=C(C(=O)C(O)=C1C(C)C)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2
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/t15-,20+,22-/m0/s1
InChIKeyYGQBDNLXSFXWNB-GNSUPJDDSA-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 [(1R,4bS,8aS)-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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4bS,8aS)-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 [(1R,4bS,8aS)-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 162872613) is [(1R,4bS,8aS)-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 [(1R,4bS,8aS)-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 [(1R,4bS,8aS)-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)O[C@@H]1C2=C(C(=O)C(O)=C1C(C)C)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(1R,4bS,8aS)-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-GNSUPJDDSA-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/t15-,20+,22-/m0/s1.
What are the key properties of [(1R,4bS,8aS)-3-hydroxy-4b,8,8-trimethyl-4-oxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-1H-phenanthren-1-yl] acetate?
[(1R,4bS,8aS)-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 [(1R,4bS,8aS)-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 162872613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).