1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione

C19H26O4 — CID 5458236

IUPAC1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1CC2O
InChIInChI=1S/C19H26O4/c1-9(2)13-16(21)15-12(20)8-11-10(6-5-7-19(11,3)4)14(15)18(23)17(13)22/h9-12,20-21H,5-8H2,1-4H3
InChIKeyHWYLNJHAUPIOGB-UHFFFAOYSA-N
MW318.41 g/mol
LogP3.11
Rot. Bonds1

About 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione

1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione (PubChem CID 5458236) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione.

Molecular Properties

Compound Name1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
PubChem CID5458236
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione
SMILESCC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1CC2O
InChIInChI=1S/C19H26O4/c1-9(2)13-16(21)15-12(20)8-11-10(6-5-7-19(11,3)4)14(15)18(23)17(13)22/h9-12,20-21H,5-8H2,1-4H3
InChIKeyHWYLNJHAUPIOGB-UHFFFAOYSA-N
XLogP3.11
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', '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 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione?
The IUPAC name of 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione (CID 5458236) is 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione.
What is the SMILES notation for 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione?
The canonical SMILES for 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione is CC(C)C1=C(O)C2=C(C(=O)C1=O)C1CCCC(C)(C)C1CC2O.
What is the InChIKey of 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione?
The InChIKey is HWYLNJHAUPIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-9(2)13-16(21)15-12(20)8-11-10(6-5-7-19(11,3)4)14(15)18(23)17(13)22/h9-12,20-21H,5-8H2,1-4H3.
What are the key properties of 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione?
1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione has a molecular weight of 318.41 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydroxy-8,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydro-4bH-phenanthrene-3,4-dione is sourced from PubChem (CID 5458236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).