1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol

C19H30O3 — CID 171873336

IUPAC1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol
SMILESCc1cc2c(cc1C(O)C(O)CCO)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H30O3/c1-12-10-14-15(19(4,5)8-7-18(14,2)3)11-13(12)17(22)16(21)6-9-20/h10-11,16-17,20-22H,6-9H2,1-5H3
InChIKeyDJGBJEVPLFOGPU-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.12
Rot. Bonds4

About 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol

1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol (PubChem CID 171873336) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol
PubChem CID171873336
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol
SMILESCc1cc2c(cc1C(O)C(O)CCO)C(C)(C)CCC2(C)C
InChIInChI=1S/C19H30O3/c1-12-10-14-15(19(4,5)8-7-18(14,2)3)11-13(12)17(22)16(21)6-9-20/h10-11,16-17,20-22H,6-9H2,1-5H3
InChIKeyDJGBJEVPLFOGPU-UHFFFAOYSA-N
XLogP3.12
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol?
The IUPAC name of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol (CID 171873336) is 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol is Cc1cc2c(cc1C(O)C(O)CCO)C(C)(C)CCC2(C)C.
What is the InChIKey of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol?
The InChIKey is DJGBJEVPLFOGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-12-10-14-15(19(4,5)8-7-18(14,2)3)11-13(12)17(22)16(21)6-9-20/h10-11,16-17,20-22H,6-9H2,1-5H3.
What are the key properties of 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol?
1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol has a molecular weight of 306.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)butane-1,2,4-triol is sourced from PubChem (CID 171873336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).