(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one

C18H18O6 — CID 102344866

IUPAC(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
SMILESCOc1ccc(CCc2cc(=O)c3c(o2)[C@@H](O)[C@H](O)[C@@H]2O[C@H]32)cc1
InChIInChI=1S/C18H18O6/c1-22-10-5-2-9(3-6-10)4-7-11-8-12(19)13-16(23-11)14(20)15(21)18-17(13)24-18/h2-3,5-6,8,14-15,17-18,20-21H,4,7H2,1H3/t14-,15-,17+,18-/m0/s1
InChIKeyNCTQHEIGOUNMQS-ONIAQPFYSA-N
MW330.34 g/mol
LogP1.28
Rot. Bonds4

About (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one

(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one (PubChem CID 102344866) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one.

Molecular Properties

Compound Name(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
PubChem CID102344866
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one
SMILESCOc1ccc(CCc2cc(=O)c3c(o2)[C@@H](O)[C@H](O)[C@@H]2O[C@H]32)cc1
InChIInChI=1S/C18H18O6/c1-22-10-5-2-9(3-6-10)4-7-11-8-12(19)13-16(23-11)14(20)15(21)18-17(13)24-18/h2-3,5-6,8,14-15,17-18,20-21H,4,7H2,1H3/t14-,15-,17+,18-/m0/s1
InChIKeyNCTQHEIGOUNMQS-ONIAQPFYSA-N
XLogP1.28
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The IUPAC name of (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one (CID 102344866) is (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one.
What is the SMILES notation for (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The canonical SMILES for (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one is COc1ccc(CCc2cc(=O)c3c(o2)[C@@H](O)[C@H](O)[C@@H]2O[C@H]32)cc1.
What is the InChIKey of (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
The InChIKey is NCTQHEIGOUNMQS-ONIAQPFYSA-N. The full InChI is InChI=1S/C18H18O6/c1-22-10-5-2-9(3-6-10)4-7-11-8-12(19)13-16(23-11)14(20)15(21)18-17(13)24-18/h2-3,5-6,8,14-15,17-18,20-21H,4,7H2,1H3/t14-,15-,17+,18-/m0/s1.
What are the key properties of (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one?
(1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one has a molecular weight of 330.34 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2S,3S,7bR)-2,3-dihydroxy-5-[2-(4-methoxyphenyl)ethyl]-1a,2,3,7b-tetrahydrooxireno[2,3-f]chromen-7-one is sourced from PubChem (CID 102344866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).