5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one

C19H24O3 — CID 6481824

IUPAC5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
SMILESCC(C)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O
InChIInChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKeyNPQAMUFQEFLLCY-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.31
Rot. Bonds1

About 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one

5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one (PubChem CID 6481824) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one.

Molecular Properties

Compound Name5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
PubChem CID6481824
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one
SMILESCC(C)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O
InChIInChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3
InChIKeyNPQAMUFQEFLLCY-UHFFFAOYSA-N
XLogP4.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one?
The IUPAC name of 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one (CID 6481824) is 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one.
What is the SMILES notation for 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one?
The canonical SMILES for 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one is CC(C)c1cc2c(c(O)c1O)C1=C(CC2)C(C)(C)CCC1=O.
What is the InChIKey of 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one?
The InChIKey is NPQAMUFQEFLLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h9-10,21-22H,5-8H2,1-4H3.
What are the key properties of 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one?
5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one has a molecular weight of 300.40 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,9,10-tetrahydrophenanthren-4-one is sourced from PubChem (CID 6481824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).