5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

C25H30O6 — CID 5275925

IUPAC5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.CC(C)c1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C15H18O3.C10H12O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17;1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,11,12,13)
InChIKeyVWSFISBVBHPHPB-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.03
Rot. Bonds2

About 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 5275925) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID5275925
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESC=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.CC(C)c1ccc(O)c(O)c(=O)c1
InChIInChI=1S/C15H18O3.C10H12O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17;1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,11,12,13)
InChIKeyVWSFISBVBHPHPB-UHFFFAOYSA-N
XLogP4.03
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 5275925) is 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is C=C(C)C1CCc2c(O)c(O)c(=O)cc(C)c2C1.CC(C)c1ccc(O)c(O)c(=O)c1.
What is the InChIKey of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is VWSFISBVBHPHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3.C10H12O3/c1-8(2)10-4-5-11-12(7-10)9(3)6-13(16)15(18)14(11)17;1-6(2)7-3-4-8(11)10(13)9(12)5-7/h6,10H,1,4-5,7H2,2-3H3,(H2,16,17,18);3-6H,1-2H3,(H2,11,12,13).
What are the key properties of 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one?
5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 426.51 g/mol, XLogP of 4.03, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-9-methyl-2-prop-1-en-2-yl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one;2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 5275925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).