(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate

C17H18O6 — CID 163039342

IUPAC(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate
SMILESCOc1c(OC(C)=O)c2c(c3oc(=O)ccc13)C(C)(C)C(C)O2
InChIInChI=1S/C17H18O6/c1-8-17(3,4)12-13-10(6-7-11(19)23-13)14(20-5)16(15(12)21-8)22-9(2)18/h6-8H,1-5H3
InChIKeyMRCNHKDHJOLFDP-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.79
Rot. Bonds2

About (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate

(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate (PubChem CID 163039342) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate.

Molecular Properties

Compound Name(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate
PubChem CID163039342
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate
SMILESCOc1c(OC(C)=O)c2c(c3oc(=O)ccc13)C(C)(C)C(C)O2
InChIInChI=1S/C17H18O6/c1-8-17(3,4)12-13-10(6-7-11(19)23-13)14(20-5)16(15(12)21-8)22-9(2)18/h6-8H,1-5H3
InChIKeyMRCNHKDHJOLFDP-UHFFFAOYSA-N
XLogP2.79
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 163193433
4,5,5,9,9-pentamethyl-3,8,14-trioxatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),7(12),10,16-pentaen-15-one
CID 15108310
6-hydroxy-5,7,8-trimethoxychromen-2-one
CID 86221763
8-acetyl-6-hydroxy-7-methoxychromen-2-one
CID 161217673
(2-oxochromen-5-yl) acetate
CID 12853206
4,5,6,7-tetramethoxy-3,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-1-one
CID 135030803
(7-hydroxy-4-methoxy-2-oxochromen-3-yl) acetate
CID 19929885
(2S)-2,3,3,5-tetramethyl-2H-furo[3,2-c]quinolin-4-one
CID 162943757
1-(2,3,3,4,7-pentamethyl-2H-1-benzofuran-5-yl)ethanone
CID 71736271
(7-oxofuro[3,2-g]chromen-4-yl) acetate
CID 802311
8,9-dihydroxy-4-methoxy-2,3,3-trimethyl-5-(3-methylbut-2-enyl)-2H-furo[2,3-a]xanthen-11-one
CID 162819556
[6-(2-methylbut-3-en-2-yl)-2-oxofuro[2,3-h]chromen-5-yl] acetate
CID 12772894

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate?
The IUPAC name of (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate (CID 163039342) is (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate.
What is the SMILES notation for (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate?
The canonical SMILES for (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate is COc1c(OC(C)=O)c2c(c3oc(=O)ccc13)C(C)(C)C(C)O2.
What is the InChIKey of (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate?
The InChIKey is MRCNHKDHJOLFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-8-17(3,4)12-13-10(6-7-11(19)23-13)14(20-5)16(15(12)21-8)22-9(2)18/h6-8H,1-5H3.
What are the key properties of (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate?
(5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate has a molecular weight of 318.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-8,9,9-trimethyl-2-oxo-8H-furo[2,3-h]chromen-6-yl) acetate is sourced from PubChem (CID 163039342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).