2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione

C20H18O4 — CID 51402928

IUPAC2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)[C@H](C1C(=O)CCCC1=O)c1ccccc1O2
InChIInChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3/t19-/m1/s1
InChIKeyQMVNTVIHMAHSLD-LJQANCHMSA-N
MW322.36 g/mol
LogP3.87
Rot. Bonds2

About 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione

2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione (PubChem CID 51402928) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
PubChem CID51402928
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
SMILESCOc1ccc2c(c1)[C@H](C1C(=O)CCCC1=O)c1ccccc1O2
InChIInChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3/t19-/m1/s1
InChIKeyQMVNTVIHMAHSLD-LJQANCHMSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione with MolForge

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Related Compounds

3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
CID 86019296
(2-methoxy-9H-xanthen-9-yl)-triphenylphosphanium
CID 102414096
N-[4-methoxy-2-(9H-xanthen-9-yl)phenyl]-9H-xanthen-9-amine
CID 12535327
(1S,8R)-4-methoxy-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13,15(19)-heptaene-16,18-dione
CID 10614452
6-methoxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 44601497
9H-fluoren-9-ylmethyl acetate;2-methoxy-9-methyl-9H-xanthene
CID 91286921
2,6-dimethoxy-9H-xanthene-9-carboxylic acid
CID 23283018
7-methoxy-9-(4-methylphenyl)sulfanyl-2,3,4,9-tetrahydroxanthen-1-one
CID 102124803
4-(4-fluorophenyl)-4-hydroxy-3-[(9S)-2-methoxy-9H-xanthen-9-yl]but-3-en-2-one
CID 7304355
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
1-[2-[(3-methoxy-9H-xanthen-9-yl)sulfanyl]ethyl]piperidine
CID 12734171
N-(3-methoxyphenyl)-9H-xanthene-9-carboxamide
CID 669610

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione (CID 51402928) is 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione is COc1ccc2c(c1)[C@H](C1C(=O)CCCC1=O)c1ccccc1O2.
What is the InChIKey of 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione?
The InChIKey is QMVNTVIHMAHSLD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18O4/c1-23-12-9-10-18-14(11-12)19(13-5-2-3-8-17(13)24-18)20-15(21)6-4-7-16(20)22/h2-3,5,8-11,19-20H,4,6-7H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione?
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione has a molecular weight of 322.36 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 51402928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).