(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

C18H28O4 — CID 11141370

IUPAC(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CC[C@@H]1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1C=C
InChIInChI=1S/C18H28O4/c1-3-7-14-18(12-17-16(21-14)9-6-11-20-17)22-15-8-5-10-19-13(15)4-2/h3-4,13-18H,1-2,5-12H2/t13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyYARCNLXBAULKRW-CMURFVSUSA-N
MW308.42 g/mol
LogP3.02
Rot. Bonds5

About (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran

(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (PubChem CID 11141370) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.

Molecular Properties

Compound Name(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
PubChem CID11141370
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
SMILESC=CC[C@@H]1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1C=C
InChIInChI=1S/C18H28O4/c1-3-7-14-18(12-17-16(21-14)9-6-11-20-17)22-15-8-5-10-19-13(15)4-2/h3-4,13-18H,1-2,5-12H2/t13-,14+,15+,16-,17+,18-/m1/s1
InChIKeyYARCNLXBAULKRW-CMURFVSUSA-N
XLogP3.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The IUPAC name of (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran (CID 11141370) is (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran.
What is the SMILES notation for (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The canonical SMILES for (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is C=CC[C@@H]1O[C@@H]2CCCO[C@H]2C[C@H]1O[C@H]1CCCO[C@@H]1C=C.
What is the InChIKey of (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
The InChIKey is YARCNLXBAULKRW-CMURFVSUSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-7-14-18(12-17-16(21-14)9-6-11-20-17)22-15-8-5-10-19-13(15)4-2/h3-4,13-18H,1-2,5-12H2/t13-,14+,15+,16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran?
(2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran has a molecular weight of 308.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4aS,8aR)-3-[(2R,3S)-2-ethenyloxan-3-yl]oxy-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran is sourced from PubChem (CID 11141370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).