(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol

C9H14O3 — CID 138979764

IUPAC(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
SMILESO[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23
InChIInChI=1S/C9H14O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-10H,1-4H2/t5-,6-,7-,8+,9+/m1/s1
InChIKeyVIKVKTCKXFNXCU-HXLXBVJFSA-N
MW170.21 g/mol
LogP0.38
Rot. Bonds

About (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol

(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol (PubChem CID 138979764) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol.

Molecular Properties

Compound Name(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
PubChem CID138979764
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol
SMILESO[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23
InChIInChI=1S/C9H14O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-10H,1-4H2/t5-,6-,7-,8+,9+/m1/s1
InChIKeyVIKVKTCKXFNXCU-HXLXBVJFSA-N
XLogP0.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol?
The IUPAC name of (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol (CID 138979764) is (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol.
What is the SMILES notation for (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol?
The canonical SMILES for (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol is O[C@@H]1C[C@@H]2CO[C@@H]3OCC[C@H]1[C@H]23.
What is the InChIKey of (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol?
The InChIKey is VIKVKTCKXFNXCU-HXLXBVJFSA-N. The full InChI is InChI=1S/C9H14O3/c10-7-3-5-4-12-9-8(5)6(7)1-2-11-9/h5-10H,1-4H2/t5-,6-,7-,8+,9+/m1/s1.
What are the key properties of (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol?
(1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol has a molecular weight of 170.21 g/mol, XLogP of 0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-ol is sourced from PubChem (CID 138979764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).