9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one

C27H28O3 — CID 139692352

IUPAC9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
SMILESO=C1OC2C(=CCCCC2Cc2ccccc2)C(O)=C1C(c1ccccc1)C1CC1
InChIInChI=1S/C27H28O3/c28-25-22-14-8-7-13-21(17-18-9-3-1-4-10-18)26(22)30-27(29)24(25)23(20-15-16-20)19-11-5-2-6-12-19/h1-6,9-12,14,20-21,23,26,28H,7-8,13,15-17H2
InChIKeyQXERYEKKQFVHKF-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.89
Rot. Bonds5

About 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one

9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one (PubChem CID 139692352) has the molecular formula C27H28O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
PubChem CID139692352
Molecular FormulaC27H28O3
Molecular Weight400.52 g/mol
Exact Mass400.20
IUPAC Name9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one
SMILESO=C1OC2C(=CCCCC2Cc2ccccc2)C(O)=C1C(c1ccccc1)C1CC1
InChIInChI=1S/C27H28O3/c28-25-22-14-8-7-13-21(17-18-9-3-1-4-10-18)26(22)30-27(29)24(25)23(20-15-16-20)19-11-5-2-6-12-19/h1-6,9-12,14,20-21,23,26,28H,7-8,13,15-17H2
InChIKeyQXERYEKKQFVHKF-UHFFFAOYSA-N
XLogP5.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one?
The IUPAC name of 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one (CID 139692352) is 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one?
The canonical SMILES for 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one is O=C1OC2C(=CCCCC2Cc2ccccc2)C(O)=C1C(c1ccccc1)C1CC1.
What is the InChIKey of 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one?
The InChIKey is QXERYEKKQFVHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3/c28-25-22-14-8-7-13-21(17-18-9-3-1-4-10-18)26(22)30-27(29)24(25)23(20-15-16-20)19-11-5-2-6-12-19/h1-6,9-12,14,20-21,23,26,28H,7-8,13,15-17H2.
What are the key properties of 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one?
9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one has a molecular weight of 400.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-7,8,9,9a-tetrahydro-6H-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 139692352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).