(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

C15H26O2 — CID 46173905

IUPAC(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeySJKFIHGLULSUCA-SNPRPXQTSA-N
MW238.37 g/mol
LogP3.18
Rot. Bonds2

About (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one

(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 46173905) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID46173905
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1
InChIInChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeySJKFIHGLULSUCA-SNPRPXQTSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one (CID 46173905) is (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is CC(C)[C@@H]1CC[C@]2(CO)CCCC(=O)[C@]2(C)C1.
What is the InChIKey of (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is SJKFIHGLULSUCA-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H26O2/c1-11(2)12-6-8-15(10-16)7-4-5-13(17)14(15,3)9-12/h11-12,16H,4-10H2,1-3H3/t12-,14+,15+/m1/s1.
What are the key properties of (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one?
(4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 238.37 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R,8aR)-4a-(hydroxymethyl)-8a-methyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 46173905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).