3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one

C18H16O4 — CID 122365693

IUPAC3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)C1C=CC=C1
InChIInChI=1S/C18H16O4/c1-11(19)10-14(12-6-2-3-7-12)16-17(20)13-8-4-5-9-15(13)22-18(16)21/h2-9,12,14,20H,10H2,1H3/t14-/m0/s1
InChIKeyDPWRXDLUJRIJNF-AWEZNQCLSA-N
MW296.32 g/mol
LogP3.30
Rot. Bonds4

About 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one

3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one (PubChem CID 122365693) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
PubChem CID122365693
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one
SMILESCC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)C1C=CC=C1
InChIInChI=1S/C18H16O4/c1-11(19)10-14(12-6-2-3-7-12)16-17(20)13-8-4-5-9-15(13)22-18(16)21/h2-9,12,14,20H,10H2,1H3/t14-/m0/s1
InChIKeyDPWRXDLUJRIJNF-AWEZNQCLSA-N
XLogP3.30
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one (CID 122365693) is 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one is CC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)C1C=CC=C1.
What is the InChIKey of 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one?
The InChIKey is DPWRXDLUJRIJNF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H16O4/c1-11(19)10-14(12-6-2-3-7-12)16-17(20)13-8-4-5-9-15(13)22-18(16)21/h2-9,12,14,20H,10H2,1H3/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one?
3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one has a molecular weight of 296.32 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyclopenta-2,4-dien-1-yl-3-oxobutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 122365693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).