methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate

C15H20O4 — CID 98553551

IUPACmethyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC[C@@H]2C(=O)C=C(O)[C@H]2C1
InChIInChI=1S/C15H20O4/c1-19-15(18)5-3-2-4-10-6-7-11-12(8-10)14(17)9-13(11)16/h6,9,11-12,17H,2-5,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyYIMKERDWFDQPRN-RYUDHWBXSA-N
MW264.32 g/mol
LogP2.70
Rot. Bonds5

About methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate

methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate (PubChem CID 98553551) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate
PubChem CID98553551
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate
SMILESCOC(=O)CCCCC1=CC[C@@H]2C(=O)C=C(O)[C@H]2C1
InChIInChI=1S/C15H20O4/c1-19-15(18)5-3-2-4-10-6-7-11-12(8-10)14(17)9-13(11)16/h6,9,11-12,17H,2-5,7-8H2,1H3/t11-,12-/m0/s1
InChIKeyYIMKERDWFDQPRN-RYUDHWBXSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate?
The IUPAC name of methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate (CID 98553551) is methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate is COC(=O)CCCCC1=CC[C@@H]2C(=O)C=C(O)[C@H]2C1.
What is the InChIKey of methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate?
The InChIKey is YIMKERDWFDQPRN-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H20O4/c1-19-15(18)5-3-2-4-10-6-7-11-12(8-10)14(17)9-13(11)16/h6,9,11-12,17H,2-5,7-8H2,1H3/t11-,12-/m0/s1.
What are the key properties of methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate?
methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate has a molecular weight of 264.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,7aS)-3-hydroxy-1-oxo-3a,4,7,7a-tetrahydroinden-5-yl]pentanoate is sourced from PubChem (CID 98553551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).