3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate

C22H28O6 — CID 163041870

IUPAC3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCC(C)=C(C)[C@H]1[C@H](O)C2
InChIInChI=1S/C22H28O6/c1-11-7-8-22(4)17(12(11)2)16(24)10-15-18(22)21(27)20(26)14(19(15)25)6-5-9-28-13(3)23/h16-17,24-25H,5-10H2,1-4H3/t16-,17+,22+/m1/s1
InChIKeyDAEYXNWXSOTJGH-JLHGSKIFSA-N
MW388.46 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate

3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate (PubChem CID 163041870) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate
PubChem CID163041870
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate
SMILESCC(=O)OCCCC1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCC(C)=C(C)[C@H]1[C@H](O)C2
InChIInChI=1S/C22H28O6/c1-11-7-8-22(4)17(12(11)2)16(24)10-15-18(22)21(27)20(26)14(19(15)25)6-5-9-28-13(3)23/h16-17,24-25H,5-10H2,1-4H3/t16-,17+,22+/m1/s1
InChIKeyDAEYXNWXSOTJGH-JLHGSKIFSA-N
XLogP3.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate?
The IUPAC name of 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate (CID 163041870) is 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate.
What is the SMILES notation for 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate?
The canonical SMILES for 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate is CC(=O)OCCCC1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCC(C)=C(C)[C@H]1[C@H](O)C2.
What is the InChIKey of 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate?
The InChIKey is DAEYXNWXSOTJGH-JLHGSKIFSA-N. The full InChI is InChI=1S/C22H28O6/c1-11-7-8-22(4)17(12(11)2)16(24)10-15-18(22)21(27)20(26)14(19(15)25)6-5-9-28-13(3)23/h16-17,24-25H,5-10H2,1-4H3/t16-,17+,22+/m1/s1.
What are the key properties of 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate?
3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate has a molecular weight of 388.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4bS,8aR,9R)-1,9-dihydroxy-4b,7,8-trimethyl-3,4-dioxo-6,8a,9,10-tetrahydro-5H-phenanthren-2-yl]propyl acetate is sourced from PubChem (CID 163041870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).