(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane

C20H26O4 — CID 52939469

IUPAC(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane
SMILESC=C1CC[C@@H]2[C@@H]3COC4O[C@@H]3[C@@H](C[C@@]2(C)[C@@H]1CCc1ccoc1)O4
InChIInChI=1S/C20H26O4/c1-12-3-5-16-14-11-22-19-23-17(18(14)24-19)9-20(16,2)15(12)6-4-13-7-8-21-10-13/h7-8,10,14-19H,1,3-6,9,11H2,2H3/t14-,15+,16+,17+,18-,19?,20-/m0/s1
InChIKeyXZBDCHWTCCNHSD-JYHCPPEWSA-N
MW330.42 g/mol
LogP3.92
Rot. Bonds3

About (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane

(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane (PubChem CID 52939469) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane.

Molecular Properties

Compound Name(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane
PubChem CID52939469
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane
SMILESC=C1CC[C@@H]2[C@@H]3COC4O[C@@H]3[C@@H](C[C@@]2(C)[C@@H]1CCc1ccoc1)O4
InChIInChI=1S/C20H26O4/c1-12-3-5-16-14-11-22-19-23-17(18(14)24-19)9-20(16,2)15(12)6-4-13-7-8-21-10-13/h7-8,10,14-19H,1,3-6,9,11H2,2H3/t14-,15+,16+,17+,18-,19?,20-/m0/s1
InChIKeyXZBDCHWTCCNHSD-JYHCPPEWSA-N
XLogP3.92
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane?
The IUPAC name of (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane (CID 52939469) is (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane.
What is the SMILES notation for (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane?
The canonical SMILES for (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane is C=C1CC[C@@H]2[C@@H]3COC4O[C@@H]3[C@@H](C[C@@]2(C)[C@@H]1CCc1ccoc1)O4.
What is the InChIKey of (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane?
The InChIKey is XZBDCHWTCCNHSD-JYHCPPEWSA-N. The full InChI is InChI=1S/C20H26O4/c1-12-3-5-16-14-11-22-19-23-17(18(14)24-19)9-20(16,2)15(12)6-4-13-7-8-21-10-13/h7-8,10,14-19H,1,3-6,9,11H2,2H3/t14-,15+,16+,17+,18-,19?,20-/m0/s1.
What are the key properties of (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane?
(1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane has a molecular weight of 330.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,8R,9R,14S)-4-[2-(furan-3-yl)ethyl]-3-methyl-5-methylidene-11,13,15-trioxatetracyclo[10.2.1.03,8.09,14]pentadecane is sourced from PubChem (CID 52939469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).