[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate

C12H20O5 — CID 134856258

IUPAC[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)C2OC(C)(C)OC21C
InChIInChI=1S/C12H20O5/c1-7(13)15-6-8-5-9(14)10-12(8,4)17-11(2,3)16-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10?,12?/m1/s1
InChIKeyUZNPWUSUZZJDKI-GHHKWEBWSA-N
MW244.29 g/mol
LogP0.84
Rot. Bonds2

About [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate

[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate (PubChem CID 134856258) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
PubChem CID134856258
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@H](O)C2OC(C)(C)OC21C
InChIInChI=1S/C12H20O5/c1-7(13)15-6-8-5-9(14)10-12(8,4)17-11(2,3)16-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10?,12?/m1/s1
InChIKeyUZNPWUSUZZJDKI-GHHKWEBWSA-N
XLogP0.84
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The IUPAC name of [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate (CID 134856258) is [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate.
What is the SMILES notation for [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The canonical SMILES for [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate is CC(=O)OC[C@H]1C[C@H](O)C2OC(C)(C)OC21C.
What is the InChIKey of [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
The InChIKey is UZNPWUSUZZJDKI-GHHKWEBWSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(13)15-6-8-5-9(14)10-12(8,4)17-11(2,3)16-10/h8-10,14H,5-6H2,1-4H3/t8-,9+,10?,12?/m1/s1.
What are the key properties of [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate?
[(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate has a molecular weight of 244.29 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6S)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]methyl acetate is sourced from PubChem (CID 134856258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).