(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol

C16H22O3 — CID 164671819

IUPAC(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol
SMILESCOc1cc2c(cc1C)OC1(O)CC(C)(C)[C@]2(C)C1
InChIInChI=1S/C16H22O3/c1-10-6-13-11(7-12(10)18-5)15(4)9-16(17,19-13)8-14(15,2)3/h6-7,17H,8-9H2,1-5H3/t15-,16?/m1/s1
InChIKeyMRCWGBRALUGHHZ-AAFJCEBUSA-N
MW262.35 g/mol
LogP3.16
Rot. Bonds1

About (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol

(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol (PubChem CID 164671819) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol.

Molecular Properties

Compound Name(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol
PubChem CID164671819
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol
SMILESCOc1cc2c(cc1C)OC1(O)CC(C)(C)[C@]2(C)C1
InChIInChI=1S/C16H22O3/c1-10-6-13-11(7-12(10)18-5)15(4)9-16(17,19-13)8-14(15,2)3/h6-7,17H,8-9H2,1-5H3/t15-,16?/m1/s1
InChIKeyMRCWGBRALUGHHZ-AAFJCEBUSA-N
XLogP3.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4,9-diol
CID 162814861
(8-methoxy-2,6,6,9-tetramethylbenzo[c]chromen-3-yl)carbamic acid
CID 174190161
ethane;6-methoxy-4,4,4',4',7,7'-hexamethyl-6'-sulfanyloxy-2,2'-spirobi[3H-chromene]
CID 143547675
(3R,5S)-5-ethenyl-7-methoxy-2,2,8-trimethyl-4,5-dihydro-3H-1-benzoxepin-3-ol
CID 101446235
(1S,9R)-1-ethenyl-4-methoxy-5,10,10-trimethyl-8,11-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
CID 56957842
3-(2,5-dimethoxy-3,4-dimethylphenyl)oxetan-3-ol
CID 116873054
1,4-dimethoxy-2,5-dimethylbenzene;dihydrochloride
CID 172845974
3-chloro-3-(4-methoxy-2,5-dimethylphenyl)oxetane
CID 116876485
8-(2,5-dimethoxy-4-methylphenyl)-7,7-dimethyl-1,4-dioxaspiro[4.4]nonane-8-carbaldehyde
CID 71601416
methyl 2-[3-(4-methoxy-2,5-dimethylphenyl)oxetan-3-yl]acetate
CID 116873446
6-methoxy-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
CID 22218219
5-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazolidin-2-one
CID 82049150

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The IUPAC name of (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol (CID 164671819) is (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol.
What is the SMILES notation for (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The canonical SMILES for (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol is COc1cc2c(cc1C)OC1(O)CC(C)(C)[C@]2(C)C1.
What is the InChIKey of (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol?
The InChIKey is MRCWGBRALUGHHZ-AAFJCEBUSA-N. The full InChI is InChI=1S/C16H22O3/c1-10-6-13-11(7-12(10)18-5)15(4)9-16(17,19-13)8-14(15,2)3/h6-7,17H,8-9H2,1-5H3/t15-,16?/m1/s1.
What are the key properties of (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol?
(1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol has a molecular weight of 262.35 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methoxy-1,5,11,11-tetramethyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-9-ol is sourced from PubChem (CID 164671819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).