7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one

C27H28O6 — CID 135459916

IUPAC7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one
SMILESCc1cc(O)c(=O)cc2c1CCC(C=CC=CC1Oc3cc(=O)c(O)cc(C)c3CC1C)O2
InChIInChI=1S/C27H28O6/c1-15-11-21(28)23(30)13-26-19(15)9-8-18(32-26)6-4-5-7-25-17(3)10-20-16(2)12-22(29)24(31)14-27(20)33-25/h4-7,11-14,17-18,25H,8-10H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHIFINEVHSHYJHR-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.88
Rot. Bonds3

About 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one

7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one (PubChem CID 135459916) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one.

Molecular Properties

Compound Name7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one
PubChem CID135459916
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one
SMILESCc1cc(O)c(=O)cc2c1CCC(C=CC=CC1Oc3cc(=O)c(O)cc(C)c3CC1C)O2
InChIInChI=1S/C27H28O6/c1-15-11-21(28)23(30)13-26-19(15)9-8-18(32-26)6-4-5-7-25-17(3)10-20-16(2)12-22(29)24(31)14-27(20)33-25/h4-7,11-14,17-18,25H,8-10H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyHIFINEVHSHYJHR-UHFFFAOYSA-N
XLogP3.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one?
The IUPAC name of 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one (CID 135459916) is 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one.
What is the SMILES notation for 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one?
The canonical SMILES for 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one is Cc1cc(O)c(=O)cc2c1CCC(C=CC=CC1Oc3cc(=O)c(O)cc(C)c3CC1C)O2.
What is the InChIKey of 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one?
The InChIKey is HIFINEVHSHYJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-15-11-21(28)23(30)13-26-19(15)9-8-18(32-26)6-4-5-7-25-17(3)10-20-16(2)12-22(29)24(31)14-27(20)33-25/h4-7,11-14,17-18,25H,8-10H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one?
7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one has a molecular weight of 448.52 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-2-[4-(7-hydroxy-5-methyl-8-oxo-3,4-dihydro-2H-cyclohepta[b]pyran-2-yl)buta-1,3-dienyl]-3,5-dimethyl-3,4-dihydro-2H-cyclohepta[b]pyran-8-one is sourced from PubChem (CID 135459916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).