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

C32H40O5 — CID 70697135

IUPACbenzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESCOCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)OCc3ccccc3)C[C@@H]1C=C(C)C[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H40O5/c1-24-17-28-19-27(31(2,3)30(33)37-21-26-13-9-6-10-14-26)15-16-32(28,22-35-23-34-4)29(18-24)36-20-25-11-7-5-8-12-25/h5-17,27-29H,18-23H2,1-4H3/t27-,28+,29+,32+/m1/s1
InChIKeyQZDCDIHGMSSECD-QXPIXXMASA-N
MW504.67 g/mol
LogP6.49
Rot. Bonds11

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

benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (PubChem CID 70697135) has the molecular formula C32H40O5 and a molecular weight of 504.67 g/mol. Its IUPAC name is benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
PubChem CID70697135
Molecular FormulaC32H40O5
Molecular Weight504.67 g/mol
Exact Mass504.29
IUPAC Namebenzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate
SMILESCOCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)OCc3ccccc3)C[C@@H]1C=C(C)C[C@@H]2OCc1ccccc1
InChIInChI=1S/C32H40O5/c1-24-17-28-19-27(31(2,3)30(33)37-21-26-13-9-6-10-14-26)15-16-32(28,22-35-23-34-4)29(18-24)36-20-25-11-7-5-8-12-25/h5-17,27-29H,18-23H2,1-4H3/t27-,28+,29+,32+/m1/s1
InChIKeyQZDCDIHGMSSECD-QXPIXXMASA-N
XLogP6.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The IUPAC name of benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate (CID 70697135) is benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is COCOC[C@@]12C=C[C@@H](C(C)(C)C(=O)OCc3ccccc3)C[C@@H]1C=C(C)C[C@@H]2OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
The InChIKey is QZDCDIHGMSSECD-QXPIXXMASA-N. The full InChI is InChI=1S/C32H40O5/c1-24-17-28-19-27(31(2,3)30(33)37-21-26-13-9-6-10-14-26)15-16-32(28,22-35-23-34-4)29(18-24)36-20-25-11-7-5-8-12-25/h5-17,27-29H,18-23H2,1-4H3/t27-,28+,29+,32+/m1/s1.
What are the key properties of benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate?
benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate has a molecular weight of 504.67 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,4aR,5S,8aR)-4a-(methoxymethoxymethyl)-7-methyl-5-phenylmethoxy-2,5,6,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 70697135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).