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

C15H24O4S — CID 155087712

IUPACmethyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C15H24O4S/c1-17-14(16)2-5-20-10-11-6-12-8-15(9-13(12)7-11)18-3-4-19-15/h11-13H,2-10H2,1H3/t11?,12-,13+
InChIKeyYERCSDSRJKWRGV-YHWZYXNKSA-N
MW300.42 g/mol
LogP2.46
Rot. Bonds5

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

methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate (PubChem CID 155087712) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate
PubChem CID155087712
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Namemethyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate
SMILESCOC(=O)CCSCC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3
InChIInChI=1S/C15H24O4S/c1-17-14(16)2-5-20-10-11-6-12-8-15(9-13(12)7-11)18-3-4-19-15/h11-13H,2-10H2,1H3/t11?,12-,13+
InChIKeyYERCSDSRJKWRGV-YHWZYXNKSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate (CID 155087712) is methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate is COC(=O)CCSCC1C[C@@H]2CC3(C[C@@H]2C1)OCCO3.
What is the InChIKey of methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate?
The InChIKey is YERCSDSRJKWRGV-YHWZYXNKSA-N. The full InChI is InChI=1S/C15H24O4S/c1-17-14(16)2-5-20-10-11-6-12-8-15(9-13(12)7-11)18-3-4-19-15/h11-13H,2-10H2,1H3/t11?,12-,13+.
What are the key properties of methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate?
methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate has a molecular weight of 300.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 155087712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).