(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one

C10H14O3 — CID 102287405

IUPAC(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
SMILESC[C@]12C[C@]3(CO)C[C@H]1C[C@H](O2)C3=O
InChIInChI=1S/C10H14O3/c1-9-4-10(5-11)3-6(9)2-7(13-9)8(10)12/h6-7,11H,2-5H2,1H3/t6-,7+,9+,10+/m1/s1
InChIKeyYFUMDAZRCFCBPP-KKHAAJSZSA-N
MW182.22 g/mol
LogP0.51
Rot. Bonds1

About (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one

(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one (PubChem CID 102287405) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one.

Molecular Properties

Compound Name(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
PubChem CID102287405
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
SMILESC[C@]12C[C@]3(CO)C[C@H]1C[C@H](O2)C3=O
InChIInChI=1S/C10H14O3/c1-9-4-10(5-11)3-6(9)2-7(13-9)8(10)12/h6-7,11H,2-5H2,1H3/t6-,7+,9+,10+/m1/s1
InChIKeyYFUMDAZRCFCBPP-KKHAAJSZSA-N
XLogP0.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one with MolForge

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Related Compounds

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CID 12002656
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CID 574735
(4S,5S)-5-(3-hydroxypropyl)-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridecan-4-ol
CID 164624500
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one?
The IUPAC name of (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one (CID 102287405) is (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one.
What is the SMILES notation for (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one?
The canonical SMILES for (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one is C[C@]12C[C@]3(CO)C[C@H]1C[C@H](O2)C3=O.
What is the InChIKey of (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one?
The InChIKey is YFUMDAZRCFCBPP-KKHAAJSZSA-N. The full InChI is InChI=1S/C10H14O3/c1-9-4-10(5-11)3-6(9)2-7(13-9)8(10)12/h6-7,11H,2-5H2,1H3/t6-,7+,9+,10+/m1/s1.
What are the key properties of (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one?
(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one has a molecular weight of 182.22 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one is sourced from PubChem (CID 102287405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).