3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one

C20H26O5 — CID 14378891

IUPAC3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(c(O)c1O)C1(C)CC(O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C20H26O5/c1-9(2)11-6-12-13(16(24)14(11)22)20(5)8-10(21)7-19(3,4)18(20)17(25)15(12)23/h6,9-10,21-22,24-25H,7-8H2,1-5H3
InChIKeyPVXSUCBMIJYLBO-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.67
Rot. Bonds1

About 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one

3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one (PubChem CID 14378891) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one.

Molecular Properties

Compound Name3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
PubChem CID14378891
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one
SMILESCC(C)c1cc2c(c(O)c1O)C1(C)CC(O)CC(C)(C)C1=C(O)C2=O
InChIInChI=1S/C20H26O5/c1-9(2)11-6-12-13(16(24)14(11)22)20(5)8-10(21)7-19(3,4)18(20)17(25)15(12)23/h6,9-10,21-22,24-25H,7-8H2,1-5H3
InChIKeyPVXSUCBMIJYLBO-UHFFFAOYSA-N
XLogP3.67
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The IUPAC name of 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one (CID 14378891) is 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one.
What is the SMILES notation for 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The canonical SMILES for 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one is CC(C)c1cc2c(c(O)c1O)C1(C)CC(O)CC(C)(C)C1=C(O)C2=O.
What is the InChIKey of 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one?
The InChIKey is PVXSUCBMIJYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-9(2)11-6-12-13(16(24)14(11)22)20(5)8-10(21)7-19(3,4)18(20)17(25)15(12)23/h6,9-10,21-22,24-25H,7-8H2,1-5H3.
What are the key properties of 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one?
3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one has a molecular weight of 346.42 g/mol, XLogP of 3.67, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,10-tetrahydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthren-9-one is sourced from PubChem (CID 14378891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).