[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate

C9H14O3 — CID 6579410

IUPAC[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O
InChIInChI=1S/C9H14O3/c1-5(10)12-9-7-3-2-6(4-7)8(9)11/h6-9,11H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyMSCBGXHSESXOII-JBDRJPRFSA-N
MW170.21 g/mol
LogP0.71
Rot. Bonds1

About [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate

[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 6579410) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID6579410
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O
InChIInChI=1S/C9H14O3/c1-5(10)12-9-7-3-2-6(4-7)8(9)11/h6-9,11H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1
InChIKeyMSCBGXHSESXOII-JBDRJPRFSA-N
XLogP0.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[(1S,2R,5S,6R)-2-hydroxy-6-bicyclo[3.1.1]heptanyl] acetate
CID 45091109
[(1R,2R,4R,7R)-7-acetyloxy-2-bicyclo[2.2.1]heptanyl] acetate
CID 124895533
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
[(1R,2R,4R,5R)-5-hydroxy-2-bicyclo[2.2.2]octanyl] acetate
CID 14900530
[(1S,2S,3R,4S,6R)-2,3,4,6-tetrahydroxycyclohexyl] acetate
CID 71161221
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(2R,6R)-6-hydroxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] acetate
CID 6427576
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate (CID 6579410) is [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1O.
What is the InChIKey of [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is MSCBGXHSESXOII-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H14O3/c1-5(10)12-9-7-3-2-6(4-7)8(9)11/h6-9,11H,2-4H2,1H3/t6-,7-,8-,9-/m0/s1.
What are the key properties of [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate?
[(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 170.21 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4S)-3-hydroxy-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 6579410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).