3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione

C25H28O5 — CID 70198596

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione
SMILESO=C1CCCC(CC2CCOC2)c2oc(=O)c(C(c3ccccc3)C3CC3)c(O)c21
InChIInChI=1S/C25H28O5/c26-19-8-4-7-18(13-15-11-12-29-14-15)24-21(19)23(27)22(25(28)30-24)20(17-9-10-17)16-5-2-1-3-6-16/h1-3,5-6,15,17-18,20,27H,4,7-14H2
InChIKeyRGEWLQHWNRQFGF-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.76
Rot. Bonds5

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione (PubChem CID 70198596) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione
PubChem CID70198596
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione
SMILESO=C1CCCC(CC2CCOC2)c2oc(=O)c(C(c3ccccc3)C3CC3)c(O)c21
InChIInChI=1S/C25H28O5/c26-19-8-4-7-18(13-15-11-12-29-14-15)24-21(19)23(27)22(25(28)30-24)20(17-9-10-17)16-5-2-1-3-6-16/h1-3,5-6,15,17-18,20,27H,4,7-14H2
InChIKeyRGEWLQHWNRQFGF-UHFFFAOYSA-N
XLogP4.76
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
CID 54724896
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-[2-(2-methoxyethoxy)ethyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54724861
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
6-(2-cyclopropylethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720553
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethenesulfonamide
CID 70199220
3-benzhydryl-4-hydroxy-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-2,5-dione
CID 70199825
N-[4-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 162460213
[3-[cyclopropyl-(4-hydroxy-2-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-3-yl)methyl]phenyl]carbamic acid
CID 70064114
2-(oxolan-3-yl)-1-phenylethanone
CID 71757170
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 54685793
3-[bis(2-hydroxyethyl)amino]-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70199324
oxolan-3-ylmethyl (2R)-2-amino-2-phenylacetate
CID 54977387

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione (CID 70198596) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione is O=C1CCCC(CC2CCOC2)c2oc(=O)c(C(c3ccccc3)C3CC3)c(O)c21.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione?
The InChIKey is RGEWLQHWNRQFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5/c26-19-8-4-7-18(13-15-11-12-29-14-15)24-21(19)23(27)22(25(28)30-24)20(17-9-10-17)16-5-2-1-3-6-16/h1-3,5-6,15,17-18,20,27H,4,7-14H2.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione has a molecular weight of 408.49 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione is sourced from PubChem (CID 70198596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).