3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one

C25H32O5 — CID 54724896

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
SMILESCOCCOCCC1CCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C25H32O5/c1-28-15-16-29-14-13-19-9-5-6-10-20-23(26)22(25(27)30-24(19)20)21(18-11-12-18)17-7-3-2-4-8-17/h2-4,7-8,18-19,21,26H,5-6,9-16H2,1H3
InChIKeyNUIQYCMBTJZJGP-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.75
Rot. Bonds9

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one (PubChem CID 54724896) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
PubChem CID54724896
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
SMILESCOCCOCCC1CCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O
InChIInChI=1S/C25H32O5/c1-28-15-16-29-14-13-19-9-5-6-10-20-23(26)22(25(27)30-24(19)20)21(18-11-12-18)17-7-3-2-4-8-17/h2-4,7-8,18-19,21,26H,5-6,9-16H2,1H3
InChIKeyNUIQYCMBTJZJGP-UHFFFAOYSA-N
XLogP4.75
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 70064544
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(oxolan-3-ylmethyl)-6,7,8,9-tetrahydrocyclohepta[b]pyran-2,5-dione
CID 70198596
benzyl N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]carbamate
CID 54718718
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
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54691165
3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
CID 54713785
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
2-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]cyclopentan-1-one
CID 104563945
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

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one (CID 54724896) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one is COCCOCCC1CCCCc2c1oc(=O)c(C(c1ccccc1)C1CC1)c2O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
The InChIKey is NUIQYCMBTJZJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5/c1-28-15-16-29-14-13-19-9-5-6-10-20-23(26)22(25(27)30-24(19)20)21(18-11-12-18)17-7-3-2-4-8-17/h2-4,7-8,18-19,21,26H,5-6,9-16H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one has a molecular weight of 412.53 g/mol, XLogP of 4.75, 9 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-[2-(2-methoxyethoxy)ethyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 54724896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).