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

C22H30O3 — CID 22295951

IUPAC[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC(=O)[C@]21C
InChIInChI=1S/C22H30O3/c1-13(2)20-15-7-10-18-21(4,5)12-11-19(24)22(18,6)16(15)8-9-17(20)25-14(3)23/h8-9,13,18H,7,10-12H2,1-6H3/t18-,22+/m0/s1
InChIKeySZDQHDBKPJGBOR-PGRDOPGGSA-N
MW342.48 g/mol
LogP4.94
Rot. Bonds2

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

[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate (PubChem CID 22295951) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
PubChem CID22295951
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC(=O)[C@]21C
InChIInChI=1S/C22H30O3/c1-13(2)20-15-7-10-18-21(4,5)12-11-19(24)22(18,6)16(15)8-9-17(20)25-14(3)23/h8-9,13,18H,7,10-12H2,1-6H3/t18-,22+/m0/s1
InChIKeySZDQHDBKPJGBOR-PGRDOPGGSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate?
The IUPAC name of [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate (CID 22295951) is [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate?
The canonical SMILES for [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate is CC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC(=O)[C@]21C.
What is the InChIKey of [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate?
The InChIKey is SZDQHDBKPJGBOR-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H30O3/c1-13(2)20-15-7-10-18-21(4,5)12-11-19(24)22(18,6)16(15)8-9-17(20)25-14(3)23/h8-9,13,18H,7,10-12H2,1-6H3/t18-,22+/m0/s1.
What are the key properties of [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate?
[(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate has a molecular weight of 342.48 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS)-4b,8,8-trimethyl-5-oxo-1-propan-2-yl-7,8a,9,10-tetrahydro-6H-phenanthren-2-yl] acetate is sourced from PubChem (CID 22295951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).