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

C22H30O4 — CID 134861332

IUPACethyl (4'S,6'S,9'R)-13'-methylspiro[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]2C3CC4CC5(OCCO5)C3(C=C4C)CC[C@H]2C1
InChIInChI=1S/C22H30O4/c1-3-24-20(23)16-4-5-18-15(10-16)6-7-21-12-14(2)17(11-19(18)21)13-22(21)25-8-9-26-22/h4-5,12,15-19H,3,6-11,13H2,1-2H3/t15-,16+,17?,18-,19?,21?/m0/s1
InChIKeyYGICPZWGOSFIBH-XWGYCVHASA-N
MW358.48 g/mol
LogP3.87
Rot. Bonds2

About ethyl (4'S,6'S,9'R)-13'-methylspiro[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)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate (PubChem CID 134861332) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (4'S,6'S,9'R)-13'-methylspiro[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)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate
PubChem CID134861332
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Nameethyl (4'S,6'S,9'R)-13'-methylspiro[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]2C3CC4CC5(OCCO5)C3(C=C4C)CC[C@H]2C1
InChIInChI=1S/C22H30O4/c1-3-24-20(23)16-4-5-18-15(10-16)6-7-21-12-14(2)17(11-19(18)21)13-22(21)25-8-9-26-22/h4-5,12,15-19H,3,6-11,13H2,1-2H3/t15-,16+,17?,18-,19?,21?/m0/s1
InChIKeyYGICPZWGOSFIBH-XWGYCVHASA-N
XLogP3.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.87
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)-13'-methylspiro[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)-13'-methylspiro[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)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate (CID 134861332) is ethyl (4'S,6'S,9'R)-13'-methylspiro[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)-13'-methylspiro[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)-13'-methylspiro[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]2C3CC4CC5(OCCO5)C3(C=C4C)CC[C@H]2C1.
What is the InChIKey of ethyl (4'S,6'S,9'R)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate?
The InChIKey is YGICPZWGOSFIBH-XWGYCVHASA-N. The full InChI is InChI=1S/C22H30O4/c1-3-24-20(23)16-4-5-18-15(10-16)6-7-21-12-14(2)17(11-19(18)21)13-22(21)25-8-9-26-22/h4-5,12,15-19H,3,6-11,13H2,1-2H3/t15-,16+,17?,18-,19?,21?/m0/s1.
What are the key properties of ethyl (4'S,6'S,9'R)-13'-methylspiro[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)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 3.87, 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)-13'-methylspiro[1,3-dioxolane-2,15'-tetracyclo[10.2.2.01,10.04,9]hexadeca-7,13-diene]-6'-carboxylate is sourced from PubChem (CID 134861332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).