(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one

C21H26O5 — CID 5275308

IUPAC(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
SMILESC/C=C/COc1cc2c(c3oc(=O)cc(CCC)c13)C(O)[C@H](C)[C@@H](C)O2
InChIInChI=1S/C21H26O5/c1-5-7-9-24-15-11-16-19(20(23)12(3)13(4)25-16)21-18(15)14(8-6-2)10-17(22)26-21/h5,7,10-13,20,23H,6,8-9H2,1-4H3/b7-5+/t12-,13-,20?/m1/s1
InChIKeyWIPYKPZTDPXOHH-VQNVJYSSSA-N
MW358.43 g/mol
LogP4.15
Rot. Bonds5

About (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one

(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one (PubChem CID 5275308) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
PubChem CID5275308
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
SMILESC/C=C/COc1cc2c(c3oc(=O)cc(CCC)c13)C(O)[C@H](C)[C@@H](C)O2
InChIInChI=1S/C21H26O5/c1-5-7-9-24-15-11-16-19(20(23)12(3)13(4)25-16)21-18(15)14(8-6-2)10-17(22)26-21/h5,7,10-13,20,23H,6,8-9H2,1-4H3/b7-5+/t12-,13-,20?/m1/s1
InChIKeyWIPYKPZTDPXOHH-VQNVJYSSSA-N
XLogP4.15
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one?
The IUPAC name of (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one (CID 5275308) is (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one.
What is the SMILES notation for (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one?
The canonical SMILES for (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one is C/C=C/COc1cc2c(c3oc(=O)cc(CCC)c13)C(O)[C@H](C)[C@@H](C)O2.
What is the InChIKey of (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one?
The InChIKey is WIPYKPZTDPXOHH-VQNVJYSSSA-N. The full InChI is InChI=1S/C21H26O5/c1-5-7-9-24-15-11-16-19(20(23)12(3)13(4)25-16)21-18(15)14(8-6-2)10-17(22)26-21/h5,7,10-13,20,23H,6,8-9H2,1-4H3/b7-5+/t12-,13-,20?/m1/s1.
What are the key properties of (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one?
(8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one has a molecular weight of 358.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S)-5-[(E)-but-2-enoxy]-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one is sourced from PubChem (CID 5275308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).