(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

C15H26O3 — CID 163076960

IUPAC(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1[C@@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H26O3/c1-9-10(8-16)15(4)7-5-6-14(2,3)13(15)12(18)11(9)17/h9-11,13,16-17H,5-8H2,1-4H3/t9-,10+,11-,13-,15-/m1/s1
InChIKeyVYPHPGCDLVZOIM-VZLBPVOXSA-N
MW254.37 g/mol
LogP2.01
Rot. Bonds1

About (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one

(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 163076960) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
PubChem CID163076960
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1[C@@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO
InChIInChI=1S/C15H26O3/c1-9-10(8-16)15(4)7-5-6-14(2,3)13(15)12(18)11(9)17/h9-11,13,16-17H,5-8H2,1-4H3/t9-,10+,11-,13-,15-/m1/s1
InChIKeyVYPHPGCDLVZOIM-VZLBPVOXSA-N
XLogP2.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one (CID 163076960) is (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is C[C@H]1[C@@H](O)C(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO.
What is the InChIKey of (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is VYPHPGCDLVZOIM-VZLBPVOXSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-10(8-16)15(4)7-5-6-14(2,3)13(15)12(18)11(9)17/h9-11,13,16-17H,5-8H2,1-4H3/t9-,10+,11-,13-,15-/m1/s1.
What are the key properties of (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one?
(2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 254.37 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,4aR,8aR)-2-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-3,4,5,6,7,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 163076960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).