(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one

C15H20O4 — CID 134167861

IUPAC(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
SMILESC[C@H]1CCC2=C(C(=O)O[C@@]23[C@@]14[C@@H](O4)C(C3)(C)C)CO
InChIInChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12-,14+,15-/m0/s1
InChIKeyIAPZIXBAFXUFEO-WQLKMTMSSA-N
MW264.32 g/mol
LogP1.40
Rot. Bonds1

About (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one

(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one (PubChem CID 134167861) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one.

Molecular Properties

Compound Name(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
PubChem CID134167861
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one
SMILESC[C@H]1CCC2=C(C(=O)O[C@@]23[C@@]14[C@@H](O4)C(C3)(C)C)CO
InChIInChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12-,14+,15-/m0/s1
InChIKeyIAPZIXBAFXUFEO-WQLKMTMSSA-N
XLogP1.40
TPSA59.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity520

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one?
The IUPAC name of (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one (CID 134167861) is (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one.
What is the SMILES notation for (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one?
The canonical SMILES for (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one is C[C@H]1CCC2=C(C(=O)O[C@@]23[C@@]14[C@@H](O4)C(C3)(C)C)CO.
What is the InChIKey of (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one?
The InChIKey is IAPZIXBAFXUFEO-WQLKMTMSSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-10-9(6-16)11(17)18-14(10)7-13(2,3)12-15(8,14)19-12/h8,12,16H,4-7H2,1-3H3/t8-,12-,14+,15-/m0/s1.
What are the key properties of (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one?
(1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one has a molecular weight of 264.32 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,11S)-4-(hydroxymethyl)-8,12,12-trimethyl-2,10-dioxatetracyclo[7.4.0.01,5.09,11]tridec-4-en-3-one is sourced from PubChem (CID 134167861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).