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

C20H32O4 — CID 11035084

IUPAC(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@H]1C(O)O[C@@H]2OC(O)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C20H32O4/c1-12(2)6-4-7-13(3)8-5-9-15-14-10-11-16-17(14)20(23-18(15)21)24-19(16)22/h6,8,14-22H,4-5,7,9-11H2,1-3H3/b13-8+/t14-,15-,16-,17+,18?,19?,20-/m1/s1
InChIKeyFGMCHIORPBCHGW-WOZRIONCSA-N
MW336.47 g/mol
LogP3.74
Rot. Bonds6

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

(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol (PubChem CID 11035084) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol.

Molecular Properties

Compound Name(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol
PubChem CID11035084
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol
SMILESCC(C)=CCC/C(C)=C/CC[C@H]1C(O)O[C@@H]2OC(O)[C@@H]3CC[C@H]1[C@H]23
InChIInChI=1S/C20H32O4/c1-12(2)6-4-7-13(3)8-5-9-15-14-10-11-16-17(14)20(23-18(15)21)24-19(16)22/h6,8,14-22H,4-5,7,9-11H2,1-3H3/b13-8+/t14-,15-,16-,17+,18?,19?,20-/m1/s1
InChIKeyFGMCHIORPBCHGW-WOZRIONCSA-N
XLogP3.74
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol?
The IUPAC name of (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol (CID 11035084) is (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol.
What is the SMILES notation for (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol?
The canonical SMILES for (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol is CC(C)=CCC/C(C)=C/CC[C@H]1C(O)O[C@@H]2OC(O)[C@@H]3CC[C@H]1[C@H]23.
What is the InChIKey of (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol?
The InChIKey is FGMCHIORPBCHGW-WOZRIONCSA-N. The full InChI is InChI=1S/C20H32O4/c1-12(2)6-4-7-13(3)8-5-9-15-14-10-11-16-17(14)20(23-18(15)21)24-19(16)22/h6,8,14-22H,4-5,7,9-11H2,1-3H3/b13-8+/t14-,15-,16-,17+,18?,19?,20-/m1/s1.
What are the key properties of (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol?
(1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol has a molecular weight of 336.47 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8R,11S)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,10-dioxatricyclo[5.3.1.04,11]undecane-3,9-diol is sourced from PubChem (CID 11035084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).