(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol

C9H16O3 — CID 11073870

IUPAC(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
SMILESC[C@]1(O)C[C@@H]2CCC[C@](O)(C1)O2
InChIInChI=1S/C9H16O3/c1-8(10)5-7-3-2-4-9(11,6-8)12-7/h7,10-11H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyNZGWFAHDJFRODO-XHNCKOQMSA-N
MW172.22 g/mol
LogP0.79
Rot. Bonds

About (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol

(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol (PubChem CID 11073870) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
PubChem CID11073870
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
SMILESC[C@]1(O)C[C@@H]2CCC[C@](O)(C1)O2
InChIInChI=1S/C9H16O3/c1-8(10)5-7-3-2-4-9(11,6-8)12-7/h7,10-11H,2-6H2,1H3/t7-,8-,9+/m0/s1
InChIKeyNZGWFAHDJFRODO-XHNCKOQMSA-N
XLogP0.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol?
The IUPAC name of (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol (CID 11073870) is (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol.
What is the SMILES notation for (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol?
The canonical SMILES for (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol is C[C@]1(O)C[C@@H]2CCC[C@](O)(C1)O2.
What is the InChIKey of (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol?
The InChIKey is NZGWFAHDJFRODO-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)5-7-3-2-4-9(11,6-8)12-7/h7,10-11H,2-6H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol?
(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol has a molecular weight of 172.22 g/mol, XLogP of 0.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol is sourced from PubChem (CID 11073870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).