3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C28H29NO3 — CID 54713785

IUPAC3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(/N=C/c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H29NO3/c30-27-23-13-6-1-2-7-14-24(23)32-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-18-19-9-4-3-5-10-19/h3-5,8-12,17-18,20,25,30H,1-2,6-7,13-16H2/b29-18+
InChIKeyRJJHAUKMHNONHF-RDRPBHBLSA-N
MW427.54 g/mol
LogP6.30
Rot. Bonds5

About 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54713785) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54713785
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(/N=C/c3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C28H29NO3/c30-27-23-13-6-1-2-7-14-24(23)32-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-18-19-9-4-3-5-10-19/h3-5,8-12,17-18,20,25,30H,1-2,6-7,13-16H2/b29-18+
InChIKeyRJJHAUKMHNONHF-RDRPBHBLSA-N
XLogP6.30
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54713785) is 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1C(c1cccc(/N=C/c3ccccc3)c1)C1CC1)CCCCCC2.
What is the InChIKey of 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is RJJHAUKMHNONHF-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H29NO3/c30-27-23-13-6-1-2-7-14-24(23)32-28(31)26(27)25(20-15-16-20)21-11-8-12-22(17-21)29-18-19-9-4-3-5-10-19/h3-5,8-12,17-18,20,25,30H,1-2,6-7,13-16H2/b29-18+.
What are the key properties of 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 427.54 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(benzylideneamino)phenyl]-cyclopropylmethyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54713785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).