methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate

C17H26O4 — CID 70690918

IUPACmethyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1C=C[C@@]2(CO)[C@@H](O)CC(C)=C[C@H]2C1
InChIInChI=1S/C17H26O4/c1-11-7-13-9-12(16(2,3)15(20)21-4)5-6-17(13,10-18)14(19)8-11/h5-7,12-14,18-19H,8-10H2,1-4H3/t12-,13+,14+,17+/m1/s1
InChIKeyNVILRPFGVLEDHL-FHIRATQRSA-N
MW294.39 g/mol
LogP2.07
Rot. Bonds3

About methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate

methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (PubChem CID 70690918) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
PubChem CID70690918
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namemethyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H]1C=C[C@@]2(CO)[C@@H](O)CC(C)=C[C@H]2C1
InChIInChI=1S/C17H26O4/c1-11-7-13-9-12(16(2,3)15(20)21-4)5-6-17(13,10-18)14(19)8-11/h5-7,12-14,18-19H,8-10H2,1-4H3/t12-,13+,14+,17+/m1/s1
InChIKeyNVILRPFGVLEDHL-FHIRATQRSA-N
XLogP2.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (CID 70690918) is methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)[C@@H]1C=C[C@@]2(CO)[C@@H](O)CC(C)=C[C@H]2C1.
What is the InChIKey of methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The InChIKey is NVILRPFGVLEDHL-FHIRATQRSA-N. The full InChI is InChI=1S/C17H26O4/c1-11-7-13-9-12(16(2,3)15(20)21-4)5-6-17(13,10-18)14(19)8-11/h5-7,12-14,18-19H,8-10H2,1-4H3/t12-,13+,14+,17+/m1/s1.
What are the key properties of methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate has a molecular weight of 294.39 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4aR,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-7-methyl-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 70690918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).