1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol

C19H28O2 — CID 65086149

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(CC2OCCc3ccccc32)CC1
InChIInChI=1S/C19H28O2/c1-18(2)9-5-10-19(20,12-11-18)14-17-16-7-4-3-6-15(16)8-13-21-17/h3-4,6-7,17,20H,5,8-14H2,1-2H3
InChIKeyLGEKLBDBUYQERE-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.41
Rot. Bonds2

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 65086149) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID65086149
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(CC2OCCc3ccccc32)CC1
InChIInChI=1S/C19H28O2/c1-18(2)9-5-10-19(20,12-11-18)14-17-16-7-4-3-6-15(16)8-13-21-17/h3-4,6-7,17,20H,5,8-14H2,1-2H3
InChIKeyLGEKLBDBUYQERE-UHFFFAOYSA-N
XLogP4.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dihydro-1H-isochromen-1-ylmethyl)azepan-4-ol
CID 114982635
3-amino-1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclohexan-1-ol
CID 80561271
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylcyclopentan-1-ol
CID 64514062
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)thiolan-3-ol
CID 79949074
3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-methylthian-3-ol
CID 79951061
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-4,4-dimethylcycloheptan-1-ol
CID 104769272
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)cyclopentane-1-carboxylic acid
CID 79425894
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-methylcycloheptan-1-amine
CID 65081192
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylcyclopropyl)ethanone
CID 65421680

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol (CID 65086149) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(CC2OCCc3ccccc32)CC1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is LGEKLBDBUYQERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-18(2)9-5-10-19(20,12-11-18)14-17-16-7-4-3-6-15(16)8-13-21-17/h3-4,6-7,17,20H,5,8-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 288.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 65086149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).