(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium

C14H20O4Y — CID 59088461

IUPAC(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium
SMILESCC1(C)O[C@@H]2C(O)C3C4C=C[C@@](CO)(C4)C3[C@@H]2O1.[Y]
InChIInChI=1S/C14H20O4.Y/c1-13(2)17-11-9-8(10(16)12(11)18-13)7-3-4-14(9,5-7)6-15;/h3-4,7-12,15-16H,5-6H2,1-2H3;/t7?,8?,9?,10?,11-,12+,14-;/m0./s1
InChIKeyQRPYATMKOBPSRU-WHCKEIRISA-N
MW341.22 g/mol
LogP0.68
Rot. Bonds1

About (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium

(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium (PubChem CID 59088461) has the molecular formula C14H20O4Y and a molecular weight of 341.22 g/mol. Its IUPAC name is (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium.

Molecular Properties

Compound Name(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium
PubChem CID59088461
Molecular FormulaC14H20O4Y
Molecular Weight341.22 g/mol
Exact Mass341.04
IUPAC Name(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium
SMILESCC1(C)O[C@@H]2C(O)C3C4C=C[C@@](CO)(C4)C3[C@@H]2O1.[Y]
InChIInChI=1S/C14H20O4.Y/c1-13(2)17-11-9-8(10(16)12(11)18-13)7-3-4-14(9,5-7)6-15;/h3-4,7-12,15-16H,5-6H2,1-2H3;/t7?,8?,9?,10?,11-,12+,14-;/m0./s1
InChIKeyQRPYATMKOBPSRU-WHCKEIRISA-N
XLogP0.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium?
The IUPAC name of (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium (CID 59088461) is (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium.
What is the SMILES notation for (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium?
The canonical SMILES for (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium is CC1(C)O[C@@H]2C(O)C3C4C=C[C@@](CO)(C4)C3[C@@H]2O1.[Y].
What is the InChIKey of (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium?
The InChIKey is QRPYATMKOBPSRU-WHCKEIRISA-N. The full InChI is InChI=1S/C14H20O4.Y/c1-13(2)17-11-9-8(10(16)12(11)18-13)7-3-4-14(9,5-7)6-15;/h3-4,7-12,15-16H,5-6H2,1-2H3;/t7?,8?,9?,10?,11-,12+,14-;/m0./s1.
What are the key properties of (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium?
(1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium has a molecular weight of 341.22 g/mol, XLogP of 0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,8S)-1-(hydroxymethyl)-5,5-dimethyl-4,6-dioxatetracyclo[8.2.1.02,9.03,7]tridec-11-en-8-ol;yttrium is sourced from PubChem (CID 59088461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).