3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol

C17H26O3 — CID 139584557

IUPAC3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol
SMILESCc1ccc2c(c1)[C@@H](CCO)O[C@@H](C(C)C(C)O)[C@H]2C
InChIInChI=1S/C17H26O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-13,16-19H,7-8H2,1-4H3/t11?,12-,13?,16+,17-/m0/s1
InChIKeyMQZRYUHPQZOTGL-SEYNEYQASA-N
MW278.39 g/mol
LogP2.94
Rot. Bonds4

About 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol

3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol (PubChem CID 139584557) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol.

Molecular Properties

Compound Name3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol
PubChem CID139584557
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol
SMILESCc1ccc2c(c1)[C@@H](CCO)O[C@@H](C(C)C(C)O)[C@H]2C
InChIInChI=1S/C17H26O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-13,16-19H,7-8H2,1-4H3/t11?,12-,13?,16+,17-/m0/s1
InChIKeyMQZRYUHPQZOTGL-SEYNEYQASA-N
XLogP2.94
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol with MolForge

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Related Compounds

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(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
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(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(3-(4-methylbenzyl)phenyl)tetrahydro-2H-pyran-3,4,5-triol
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(2S,3R,4R,5S,6R)-2-(3-(4-ethylbenzyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 9929398
(5S,6R,7R,8S)-5-(3-(4-ethylbenzyl)-4-methylphenyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 46865788
2,5,8-Trimethyl-1,2,3,4-tetrahydro-1-naphthol
CID 255178
(2S,3R,4R,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85473013
2-Phenyloxan-4-ol
CID 10329884
1H-Naphtho(2,3-c)pyran, 3,4,6,7,8,9-hexahydro-4,6,6,9,9-pentamethyl-
CID 102714
(1R,2S)-7-methyl-1,2-dihydronaphthalene-1,2-diol
CID 656877
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(3-p-tolyl-propyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 9864271
(2R,3S,4R,5R,6S)-2-Hydroxymethyl-6-[3-(2-p-tolyl-ethyl)-phenyl]-tetrahydro-pyran-3,4,5-triol
CID 9928743

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol?
The IUPAC name of 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol (CID 139584557) is 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol.
What is the SMILES notation for 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol?
The canonical SMILES for 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol is Cc1ccc2c(c1)[C@@H](CCO)O[C@@H](C(C)C(C)O)[C@H]2C.
What is the InChIKey of 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol?
The InChIKey is MQZRYUHPQZOTGL-SEYNEYQASA-N. The full InChI is InChI=1S/C17H26O3/c1-10-5-6-14-12(3)17(11(2)13(4)19)20-16(7-8-18)15(14)9-10/h5-6,9,11-13,16-19H,7-8H2,1-4H3/t11?,12-,13?,16+,17-/m0/s1.
What are the key properties of 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol?
3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol has a molecular weight of 278.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S)-1-(2-hydroxyethyl)-4,7-dimethyl-3,4-dihydro-1H-isochromen-3-yl]butan-2-ol is sourced from PubChem (CID 139584557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).