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

C24H30O4 — CID 70063837

IUPAC3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(O)CC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O
InChIInChI=1S/C24H30O4/c1-15(25)13-18-8-3-2-4-10-20-22(26)21(24(27)28-23(18)20)14-17-7-5-6-9-19(17)16-11-12-16/h5-7,9,15-16,18,25-26H,2-4,8,10-14H2,1H3
InChIKeyKLTWFQIQKZOPAV-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.78
Rot. Bonds5

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

3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 70063837) 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-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID70063837
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCC(O)CC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O
InChIInChI=1S/C24H30O4/c1-15(25)13-18-8-3-2-4-10-20-22(26)21(24(27)28-23(18)20)14-17-7-5-6-9-19(17)16-11-12-16/h5-7,9,15-16,18,25-26H,2-4,8,10-14H2,1H3
InChIKeyKLTWFQIQKZOPAV-UHFFFAOYSA-N
XLogP4.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
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-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 70063837) is 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-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-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CC(O)CC1CCCCCc2c1oc(=O)c(Cc1ccccc1C1CC1)c2O.
What is the InChIKey of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is KLTWFQIQKZOPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-15(25)13-18-8-3-2-4-10-20-22(26)21(24(27)28-23(18)20)14-17-7-5-6-9-19(17)16-11-12-16/h5-7,9,15-16,18,25-26H,2-4,8,10-14H2,1H3.
What are the key properties of 3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[(2-cyclopropylphenyl)methyl]-4-hydroxy-10-(2-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 382.50 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 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-hydroxypropyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 70063837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).