methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate

C16H24O4 — CID 22858612

IUPACmethyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
SMILESCOC(=O)CCCCC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C16H24O4/c1-18-15(17)5-3-2-4-12-8-13-10-16(11-14(13)9-12)19-6-7-20-16/h8,13-14H,2-7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyXMSPEUDJQYCAJM-KGLIPLIRSA-N
MW280.36 g/mol
LogP2.82
Rot. Bonds5

About methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate

methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate (PubChem CID 22858612) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
PubChem CID22858612
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
SMILESCOC(=O)CCCCC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C16H24O4/c1-18-15(17)5-3-2-4-12-8-13-10-16(11-14(13)9-12)19-6-7-20-16/h8,13-14H,2-7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyXMSPEUDJQYCAJM-KGLIPLIRSA-N
XLogP2.82
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
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-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate?
The IUPAC name of methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate (CID 22858612) is methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate?
The canonical SMILES for methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate is COC(=O)CCCCC1=C[C@@H]2CC3(C[C@@H]2C1)OCCO3.
What is the InChIKey of methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate?
The InChIKey is XMSPEUDJQYCAJM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24O4/c1-18-15(17)5-3-2-4-12-8-13-10-16(11-14(13)9-12)19-6-7-20-16/h8,13-14H,2-7,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate?
methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate has a molecular weight of 280.36 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate is sourced from PubChem (CID 22858612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).