benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate

C29H32O3 — CID 155566831

IUPACbenzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate
SMILESCC1=C2C(=O)[C@H]([C@@H](C)C(=O)OCc3ccccc3)CC[C@@]2(C)C=CC1Cc1ccccc1
InChIInChI=1S/C29H32O3/c1-20-24(18-22-10-6-4-7-11-22)14-16-29(3)17-15-25(27(30)26(20)29)21(2)28(31)32-19-23-12-8-5-9-13-23/h4-14,16,21,24-25H,15,17-19H2,1-3H3/t21-,24?,25+,29-/m1/s1
InChIKeyVSTPWLFEMYBSKZ-PURGSNARSA-N
MW428.57 g/mol
LogP6.10
Rot. Bonds6

About benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate

benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate (PubChem CID 155566831) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate
PubChem CID155566831
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Namebenzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate
SMILESCC1=C2C(=O)[C@H]([C@@H](C)C(=O)OCc3ccccc3)CC[C@@]2(C)C=CC1Cc1ccccc1
InChIInChI=1S/C29H32O3/c1-20-24(18-22-10-6-4-7-11-22)14-16-29(3)17-15-25(27(30)26(20)29)21(2)28(31)32-19-23-12-8-5-9-13-23/h4-14,16,21,24-25H,15,17-19H2,1-3H3/t21-,24?,25+,29-/m1/s1
InChIKeyVSTPWLFEMYBSKZ-PURGSNARSA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate?
The IUPAC name of benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate (CID 155566831) is benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate?
The canonical SMILES for benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate is CC1=C2C(=O)[C@H]([C@@H](C)C(=O)OCc3ccccc3)CC[C@@]2(C)C=CC1Cc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate?
The InChIKey is VSTPWLFEMYBSKZ-PURGSNARSA-N. The full InChI is InChI=1S/C29H32O3/c1-20-24(18-22-10-6-4-7-11-22)14-16-29(3)17-15-25(27(30)26(20)29)21(2)28(31)32-19-23-12-8-5-9-13-23/h4-14,16,21,24-25H,15,17-19H2,1-3H3/t21-,24?,25+,29-/m1/s1.
What are the key properties of benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate?
benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate has a molecular weight of 428.57 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(2S,4aS)-7-benzyl-4a,8-dimethyl-1-oxo-2,3,4,7-tetrahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 155566831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).