(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one

C21H32O4 — CID 10959004

IUPAC(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
SMILESCO[C@@H]1O[C@H]2OC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)[C@H]3CC[C@@H]1[C@@H]23
InChIInChI=1S/C21H32O4/c1-13(2)7-5-8-14(3)9-6-10-16-15-11-12-17-18(15)21(24-19(16)22)25-20(17)23-4/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/b14-9+/t15-,16-,17-,18+,20-,21-/m1/s1
InChIKeyUWYIFKAVHKSGCW-KALLKKIBSA-N
MW348.48 g/mol
LogP4.60
Rot. Bonds7

About (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one

(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one (PubChem CID 10959004) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one.

Molecular Properties

Compound Name(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
PubChem CID10959004
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one
SMILESCO[C@@H]1O[C@H]2OC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)[C@H]3CC[C@@H]1[C@@H]23
InChIInChI=1S/C21H32O4/c1-13(2)7-5-8-14(3)9-6-10-16-15-11-12-17-18(15)21(24-19(16)22)25-20(17)23-4/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/b14-9+/t15-,16-,17-,18+,20-,21-/m1/s1
InChIKeyUWYIFKAVHKSGCW-KALLKKIBSA-N
XLogP4.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The IUPAC name of (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one (CID 10959004) is (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one.
What is the SMILES notation for (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The canonical SMILES for (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one is CO[C@@H]1O[C@H]2OC(=O)[C@H](CC/C=C(\C)CCC=C(C)C)[C@H]3CC[C@@H]1[C@@H]23.
What is the InChIKey of (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
The InChIKey is UWYIFKAVHKSGCW-KALLKKIBSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(2)7-5-8-14(3)9-6-10-16-15-11-12-17-18(15)21(24-19(16)22)25-20(17)23-4/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/b14-9+/t15-,16-,17-,18+,20-,21-/m1/s1.
What are the key properties of (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one?
(1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one has a molecular weight of 348.48 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-9-one is sourced from PubChem (CID 10959004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).