7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one

C18H22O5 — CID 162849086

IUPAC7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C18H22O5/c1-17(2)14(22-18(3,4)23-17)10-12-13(20-5)8-6-11-7-9-15(19)21-16(11)12/h6-9,14H,10H2,1-5H3/t14-/m0/s1
InChIKeyLVWSCHXVZZOBOU-AWEZNQCLSA-N
MW318.37 g/mol
LogP3.27
Rot. Bonds3

About 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one

7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one (PubChem CID 162849086) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
PubChem CID162849086
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1C[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C18H22O5/c1-17(2)14(22-18(3,4)23-17)10-12-13(20-5)8-6-11-7-9-15(19)21-16(11)12/h6-9,14H,10H2,1-5H3/t14-/m0/s1
InChIKeyLVWSCHXVZZOBOU-AWEZNQCLSA-N
XLogP3.27
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one with MolForge

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Related Compounds

8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
7-methoxy-8-propylchromen-2-one
CID 141186170
2-(7-methoxy-2-oxochromen-8-yl)acetyl chloride
CID 143778667
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one
CID 162902233
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041261
7-[[(2S)-3,3-dimethyloxiran-2-yl]methoxy]-6,8-dimethoxychromen-2-one
CID 163041260
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
CID 13343540
7-[5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]-8-methoxychromen-2-one
CID 78384883
7-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]-8-[(2R,3R)-3-prop-1-en-2-yloxiran-2-yl]chromen-2-one
CID 46831976
7-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethoxy]chromen-2-one
CID 58868616
8-[(1S,2S,3S,4S)-2,3-diacetyl-4-(7-methoxy-2-oxochromen-8-yl)cyclobutyl]-7-methoxychromen-2-one
CID 14409181
[(R)-(7-methoxy-2-oxochromen-6-yl)-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl] (E)-2-methylbut-2-enoate
CID 23259989

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one?
The IUPAC name of 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one (CID 162849086) is 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one is COc1ccc2ccc(=O)oc2c1C[C@@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one?
The InChIKey is LVWSCHXVZZOBOU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22O5/c1-17(2)14(22-18(3,4)23-17)10-12-13(20-5)8-6-11-7-9-15(19)21-16(11)12/h6-9,14H,10H2,1-5H3/t14-/m0/s1.
What are the key properties of 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one?
7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one has a molecular weight of 318.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-8-[[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl]chromen-2-one is sourced from PubChem (CID 162849086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).