3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

C21H36O6 — CID 162850372

IUPAC3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILESCCC(C)C1C(C)(O)C(=O)C2CC(O)(CO)CC(C)C2C1(C)C(=O)CCO
InChIInChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3
InChIKeyGZZDPJWUAOGKFV-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.33
Rot. Bonds6

About 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one

3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one (PubChem CID 162850372) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
PubChem CID162850372
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one
SMILESCCC(C)C1C(C)(O)C(=O)C2CC(O)(CO)CC(C)C2C1(C)C(=O)CCO
InChIInChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3
InChIKeyGZZDPJWUAOGKFV-UHFFFAOYSA-N
XLogP1.33
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one (CID 162850372) is 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one is CCC(C)C1C(C)(O)C(=O)C2CC(O)(CO)CC(C)C2C1(C)C(=O)CCO.
What is the InChIKey of 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
The InChIKey is GZZDPJWUAOGKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-6-12(2)17-19(4,15(24)7-8-22)16-13(3)9-21(27,11-23)10-14(16)18(25)20(17,5)26/h12-14,16-17,22-23,26-27H,6-11H2,1-5H3.
What are the key properties of 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one?
3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one has a molecular weight of 384.51 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,7-dihydroxy-7-(hydroxymethyl)-4-(3-hydroxypropanoyl)-2,4,5-trimethyl-3,4a,5,6,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 162850372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).