8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one

C23H26O5 — CID 143665253

IUPAC8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
SMILESCC(C)[C@@H](CCCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(O)O
InChIInChI=1S/C23H26O5/c1-14(2)16(23(26)27)9-6-10-18-20(24)12-11-17-19(13-21(25)28-22(17)18)15-7-4-3-5-8-15/h3-5,7-8,11-14,16,23-24,26-27H,6,9-10H2,1-2H3/t16-/m1/s1
InChIKeyAEFOMRRYEQCIQE-MRXNPFEDSA-N
MW382.46 g/mol
LogP4.07
Rot. Bonds7

About 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one

8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one (PubChem CID 143665253) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one.

Molecular Properties

Compound Name8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
PubChem CID143665253
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Name8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one
SMILESCC(C)[C@@H](CCCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(O)O
InChIInChI=1S/C23H26O5/c1-14(2)16(23(26)27)9-6-10-18-20(24)12-11-17-19(13-21(25)28-22(17)18)15-7-4-3-5-8-15/h3-5,7-8,11-14,16,23-24,26-27H,6,9-10H2,1-2H3/t16-/m1/s1
InChIKeyAEFOMRRYEQCIQE-MRXNPFEDSA-N
XLogP4.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one?
The IUPAC name of 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one (CID 143665253) is 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one.
What is the SMILES notation for 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one?
The canonical SMILES for 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one is CC(C)[C@@H](CCCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(O)O.
What is the InChIKey of 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one?
The InChIKey is AEFOMRRYEQCIQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26O5/c1-14(2)16(23(26)27)9-6-10-18-20(24)12-11-17-19(13-21(25)28-22(17)18)15-7-4-3-5-8-15/h3-5,7-8,11-14,16,23-24,26-27H,6,9-10H2,1-2H3/t16-/m1/s1.
What are the key properties of 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one?
8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4R)-4-(dihydroxymethyl)-5-methylhexyl]-7-hydroxy-4-phenylchromen-2-one is sourced from PubChem (CID 143665253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).