3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C24H30O4 — CID 70064544

IUPAC3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCOCCC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O
InChIInChI=1S/C24H30O4/c1-27-14-13-17-7-3-2-4-10-20-22(25)21(24(26)28-23(17)20)15-18-8-5-6-9-19(18)16-11-12-16/h5-6,8-9,16-17,25H,2-4,7,10-15H2,1H3
InChIKeyHJBFTLRBCXDAKI-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.05
Rot. Bonds6

About 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 70064544) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID70064544
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCOCCC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O
InChIInChI=1S/C24H30O4/c1-27-14-13-17-7-3-2-4-10-20-22(25)21(24(26)28-23(17)20)15-18-8-5-6-9-19(18)16-11-12-16/h5-6,8-9,16-17,25H,2-4,7,10-15H2,1H3
InChIKeyHJBFTLRBCXDAKI-UHFFFAOYSA-N
XLogP5.05
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 70064544) is 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is COCCC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O.
What is the InChIKey of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is HJBFTLRBCXDAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-27-14-13-17-7-3-2-4-10-20-22(25)21(24(26)28-23(17)20)15-18-8-5-6-9-19(18)16-11-12-16/h5-6,8-9,16-17,25H,2-4,7,10-15H2,1H3.
What are the key properties of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 382.50 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-methoxyethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 70064544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).