(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate

C17H20O3 — CID 90809149

IUPAC(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate
SMILESCC(=O)OC1=CC=CC2=CC3=CC(C)(C)CCC3OC21
InChIInChI=1S/C17H20O3/c1-11(18)19-15-6-4-5-12-9-13-10-17(2,3)8-7-14(13)20-16(12)15/h4-6,9-10,14,16H,7-8H2,1-3H3
InChIKeyKICASVQNZLBTJL-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.44
Rot. Bonds1

About (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate

(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate (PubChem CID 90809149) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate.

Molecular Properties

Compound Name(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate
PubChem CID90809149
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate
SMILESCC(=O)OC1=CC=CC2=CC3=CC(C)(C)CCC3OC21
InChIInChI=1S/C17H20O3/c1-11(18)19-15-6-4-5-12-9-13-10-17(2,3)8-7-14(13)20-16(12)15/h4-6,9-10,14,16H,7-8H2,1-3H3
InChIKeyKICASVQNZLBTJL-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[2-acetyl-3-acetyloxy-5-methoxy-4-[(1R,2S,3R,6S)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl]phenyl] acetate
CID 135009207
[(1S,3R,5S,9R,10S)-9-bromo-13,13-dimethyl-6,8-dioxo-2,7-dioxatetracyclo[8.4.0.01,3.05,9]tetradec-11-en-11-yl] acetate
CID 101192122
[(1R,5R,6R)-5-hydroxy-7-oxabicyclo[4.1.0]hept-2-en-2-yl] acetate
CID 101069328
(3-oxo-2-azabicyclo[2.2.0]hex-5-en-5-yl) acetate
CID 13163113
[4-(oxiran-2-yl)phenyl] acetate
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(6-fluoro-1λ3-iodacyclohexa-1,3,5-trien-2-yl) acetate
CID 142648125
(2-bromo-5-oxo-2H-furan-3-yl) acetate
CID 14526742
[(4aR,8aS)-4a-methyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 10262476
1-oxaspiro[4.4]non-3-en-4-yl acetate
CID 102086973
[(3aS,9aR,9bR)-9b-bromo-7,7-dimethyl-1,3-dioxo-3a,4,6,9a-tetrahydrobenzo[e][2]benzofuran-9-yl] acetate
CID 15922863

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate?
The IUPAC name of (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate (CID 90809149) is (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate.
What is the SMILES notation for (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate?
The canonical SMILES for (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate is CC(=O)OC1=CC=CC2=CC3=CC(C)(C)CCC3OC21.
What is the InChIKey of (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate?
The InChIKey is KICASVQNZLBTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-11(18)19-15-6-4-5-12-9-13-10-17(2,3)8-7-14(13)20-16(12)15/h4-6,9-10,14,16H,7-8H2,1-3H3.
What are the key properties of (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate?
(7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate has a molecular weight of 272.34 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-4a,5,6,10a-tetrahydroxanthen-4-yl) acetate is sourced from PubChem (CID 90809149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).