methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate

C16H24O3 — CID 156582451

IUPACmethyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](CO)CC[C@@H]21
InChIInChI=1S/C16H24O3/c1-11-3-5-13-9-12(10-17)4-6-15(13)14(11)7-8-16(18)19-2/h3,5,9,11-12,14-15,17H,4,6-8,10H2,1-2H3/t11-,12-,14-,15-/m0/s1
InChIKeyTWKWQPCZOCTTBS-JURCDPSOSA-N
MW264.36 g/mol
LogP2.71
Rot. Bonds4

About methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate

methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate (PubChem CID 156582451) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate
PubChem CID156582451
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate
SMILESCOC(=O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](CO)CC[C@@H]21
InChIInChI=1S/C16H24O3/c1-11-3-5-13-9-12(10-17)4-6-15(13)14(11)7-8-16(18)19-2/h3,5,9,11-12,14-15,17H,4,6-8,10H2,1-2H3/t11-,12-,14-,15-/m0/s1
InChIKeyTWKWQPCZOCTTBS-JURCDPSOSA-N
XLogP2.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate (CID 156582451) is methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate is COC(=O)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](CO)CC[C@@H]21.
What is the InChIKey of methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
The InChIKey is TWKWQPCZOCTTBS-JURCDPSOSA-N. The full InChI is InChI=1S/C16H24O3/c1-11-3-5-13-9-12(10-17)4-6-15(13)14(11)7-8-16(18)19-2/h3,5,9,11-12,14-15,17H,4,6-8,10H2,1-2H3/t11-,12-,14-,15-/m0/s1.
What are the key properties of methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate?
methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate has a molecular weight of 264.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,2S,6S,8aR)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 156582451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).