(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol

C20H34O2 — CID 57028384

IUPAC(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol
SMILESCCCCC1CC=CC2=C1[C@H](C)[C@](O)(CCCC)C(C)(C)O2
InChIInChI=1S/C20H34O2/c1-6-8-11-16-12-10-13-17-18(16)15(3)20(21,14-9-7-2)19(4,5)22-17/h10,13,15-16,21H,6-9,11-12,14H2,1-5H3/t15-,16?,20+/m0/s1
InChIKeyIGFGANOQBNZEGF-XNKIQEMOSA-N
MW306.49 g/mol
LogP5.37
Rot. Bonds6

About (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol

(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol (PubChem CID 57028384) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol.

Molecular Properties

Compound Name(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol
PubChem CID57028384
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol
SMILESCCCCC1CC=CC2=C1[C@H](C)[C@](O)(CCCC)C(C)(C)O2
InChIInChI=1S/C20H34O2/c1-6-8-11-16-12-10-13-17-18(16)15(3)20(21,14-9-7-2)19(4,5)22-17/h10,13,15-16,21H,6-9,11-12,14H2,1-5H3/t15-,16?,20+/m0/s1
InChIKeyIGFGANOQBNZEGF-XNKIQEMOSA-N
XLogP5.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-butyl-2,2,4-trimethyl-5,6-dihydrochromene
CID 57259715
(3R,4R)-3-butyl-4-hydroxy-4,5-dihydro-3H-2-benzofuran-1-one
CID 162933127
6-butyl-1,3,3-trimethylcyclohexene
CID 176917622
[(E)-1-[(2R,4S)-4-butyl-2-methyl-5-oxooxolan-2-yl]ethylideneamino]thiourea
CID 7302139
2-butyl-2-hydroxy-1,3-dioxolane-4,5-dione
CID 139899991
CID 123789898
CID 123789898
7-butylcyclohept-2-en-1-one
CID 13297854
3-butyloxetane;3-ethyloxetan-3-ol;methane
CID 174843893
(2S)-2-pentyl-2,3-dihydropyran-6-one;(2R)-2-pentyl-2,3-dihydropyran-6-one
CID 91936907
8-butyl-4-methyl-1-oxaspiro[4.5]decan-2-one
CID 139533961
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
5-butyl-4a,6-dimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 70995371

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol?
The IUPAC name of (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol (CID 57028384) is (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol.
What is the SMILES notation for (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol?
The canonical SMILES for (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol is CCCCC1CC=CC2=C1[C@H](C)[C@](O)(CCCC)C(C)(C)O2.
What is the InChIKey of (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol?
The InChIKey is IGFGANOQBNZEGF-XNKIQEMOSA-N. The full InChI is InChI=1S/C20H34O2/c1-6-8-11-16-12-10-13-17-18(16)15(3)20(21,14-9-7-2)19(4,5)22-17/h10,13,15-16,21H,6-9,11-12,14H2,1-5H3/t15-,16?,20+/m0/s1.
What are the key properties of (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol?
(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol has a molecular weight of 306.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol is sourced from PubChem (CID 57028384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).