ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate

C21H28O4 — CID 134845384

IUPACethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@@H]2C3CC4C=CC3(CC[C@H]2C1)C1(C4)OCCO1
InChIInChI=1S/C21H28O4/c1-2-23-19(22)16-3-4-17-15(12-16)6-8-20-7-5-14(11-18(17)20)13-21(20)24-9-10-25-21/h3-5,7,14-18H,2,6,8-13H2,1H3/t14?,15-,16+,17-,18?,20?/m0/s1
InChIKeyUTLCYLWZSSVKLA-YDOZRFSQSA-N
MW344.45 g/mol
LogP3.48
Rot. Bonds2

About ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate

ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate (PubChem CID 134845384) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate.

Molecular Properties

Compound Nameethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate
PubChem CID134845384
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Nameethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate
SMILESCCOC(=O)[C@@H]1C=C[C@@H]2C3CC4C=CC3(CC[C@H]2C1)C1(C4)OCCO1
InChIInChI=1S/C21H28O4/c1-2-23-19(22)16-3-4-17-15(12-16)6-8-20-7-5-14(11-18(17)20)13-21(20)24-9-10-25-21/h3-5,7,14-18H,2,6,8-13H2,1H3/t14?,15-,16+,17-,18?,20?/m0/s1
InChIKeyUTLCYLWZSSVKLA-YDOZRFSQSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate?
The IUPAC name of ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate (CID 134845384) is ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate.
What is the SMILES notation for ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate?
The canonical SMILES for ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate is CCOC(=O)[C@@H]1C=C[C@@H]2C3CC4C=CC3(CC[C@H]2C1)C1(C4)OCCO1.
What is the InChIKey of ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate?
The InChIKey is UTLCYLWZSSVKLA-YDOZRFSQSA-N. The full InChI is InChI=1S/C21H28O4/c1-2-23-19(22)16-3-4-17-15(12-16)6-8-20-7-5-14(11-18(17)20)13-21(20)24-9-10-25-21/h3-5,7,14-18H,2,6,8-13H2,1H3/t14?,15-,16+,17-,18?,20?/m0/s1.
What are the key properties of ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate?
ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate has a molecular weight of 344.45 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4'S,6'S,9'R)-spiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate is sourced from PubChem (CID 134845384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).