[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate

C22H28O8 — CID 20979833

IUPAC[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=C(O)C(=O)c3c(O)c(C(C)CO)c(O)c(O)c32)C1(C)C
InChIInChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-6-11(30-10(2)24)21(3,4)20(22)19(29)17(13)27/h9,11,23,25-26,28-29H,6-8H2,1-5H3
InChIKeyMJCCDVKRNHYYMN-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.92
Rot. Bonds3

About [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate

[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate (PubChem CID 20979833) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
PubChem CID20979833
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
SMILESCC(=O)OC1CCC2(C)C(=C(O)C(=O)c3c(O)c(C(C)CO)c(O)c(O)c32)C1(C)C
InChIInChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-6-11(30-10(2)24)21(3,4)20(22)19(29)17(13)27/h9,11,23,25-26,28-29H,6-8H2,1-5H3
InChIKeyMJCCDVKRNHYYMN-UHFFFAOYSA-N
XLogP2.92
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The IUPAC name of [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate (CID 20979833) is [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate.
What is the SMILES notation for [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The canonical SMILES for [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate is CC(=O)OC1CCC2(C)C(=C(O)C(=O)c3c(O)c(C(C)CO)c(O)c(O)c32)C1(C)C.
What is the InChIKey of [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
The InChIKey is MJCCDVKRNHYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-9(8-23)12-15(25)13-14(18(28)16(12)26)22(5)7-6-11(30-10(2)24)21(3,4)20(22)19(29)17(13)27/h9,11,23,25-26,28-29H,6-8H2,1-5H3.
What are the key properties of [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate?
[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate has a molecular weight of 420.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate is sourced from PubChem (CID 20979833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).