3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C24H29NO6 — CID 171914500

IUPAC3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCC(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C24H29NO6/c1-14-20(7-6-17-16-4-2-3-5-18(16)24(28)31-23(14)17)30-13-22(27)25-8-9-29-21-11-15(12-26)10-19(21)25/h6-7,15,19,21,26H,2-5,8-13H2,1H3/t15-,19+,21+/m1/s1
InChIKeyMIJRGENAOBGUIJ-JJXUHFIVSA-N
MW427.50 g/mol
LogP2.36
Rot. Bonds4

About 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 171914500) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID171914500
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCC(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C24H29NO6/c1-14-20(7-6-17-16-4-2-3-5-18(16)24(28)31-23(14)17)30-13-22(27)25-8-9-29-21-11-15(12-26)10-19(21)25/h6-7,15,19,21,26H,2-5,8-13H2,1H3/t15-,19+,21+/m1/s1
InChIKeyMIJRGENAOBGUIJ-JJXUHFIVSA-N
XLogP2.36
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one with MolForge

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Related Compounds

1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-chloro-2-methylphenoxy)ethanone
CID 172897287
3-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171387128
3-(3,3-dimethyl-2-oxobutoxy)-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 843211
5-methyl-2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 171908046
N-(4-hydroxycyclohexyl)-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171389031
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-6-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 11875783
N-[[(1R,3S)-3-aminocyclohexyl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 171916421
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 71753934
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5221598
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetamide
CID 51971425
N-(1,1-dioxothian-4-yl)-N-methyl-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 171911212
2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]-N-(1-methylpyrazol-4-yl)acetamide
CID 171913466

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 171914500) is 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(OCC(=O)N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is MIJRGENAOBGUIJ-JJXUHFIVSA-N. The full InChI is InChI=1S/C24H29NO6/c1-14-20(7-6-17-16-4-2-3-5-18(16)24(28)31-23(14)17)30-13-22(27)25-8-9-29-21-11-15(12-26)10-19(21)25/h6-7,15,19,21,26H,2-5,8-13H2,1H3/t15-,19+,21+/m1/s1.
What are the key properties of 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 427.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-oxoethoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 171914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).