(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one

C11H16O4 — CID 177307533

IUPAC(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@]1(O)CC(=O)C2=C(O)CCCC2[C@@H]1O
InChIInChI=1S/C11H16O4/c1-11(15)5-8(13)9-6(10(11)14)3-2-4-7(9)12/h6,10,12,14-15H,2-5H2,1H3/t6?,10-,11+/m0/s1
InChIKeyXAQJLVCZRQKVHC-YAPKUGLOSA-N
MW212.24 g/mol
LogP0.68
Rot. Bonds

About (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one

(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one (PubChem CID 177307533) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one
PubChem CID177307533
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one
SMILESC[C@@]1(O)CC(=O)C2=C(O)CCCC2[C@@H]1O
InChIInChI=1S/C11H16O4/c1-11(15)5-8(13)9-6(10(11)14)3-2-4-7(9)12/h6,10,12,14-15H,2-5H2,1H3/t6?,10-,11+/m0/s1
InChIKeyXAQJLVCZRQKVHC-YAPKUGLOSA-N
XLogP0.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one?
The IUPAC name of (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one (CID 177307533) is (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one.
What is the SMILES notation for (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one?
The canonical SMILES for (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one is C[C@@]1(O)CC(=O)C2=C(O)CCCC2[C@@H]1O.
What is the InChIKey of (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one?
The InChIKey is XAQJLVCZRQKVHC-YAPKUGLOSA-N. The full InChI is InChI=1S/C11H16O4/c1-11(15)5-8(13)9-6(10(11)14)3-2-4-7(9)12/h6,10,12,14-15H,2-5H2,1H3/t6?,10-,11+/m0/s1.
What are the key properties of (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one?
(3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one has a molecular weight of 212.24 g/mol, XLogP of 0.68, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4,8-trihydroxy-3-methyl-2,4,4a,5,6,7-hexahydronaphthalen-1-one is sourced from PubChem (CID 177307533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).