2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane

C13H22O2 — CID 24881905

IUPAC2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane
SMILESC[C@@H]1CC[C@H]2[C@@H]1[C@H](C1OCCO1)C2(C)C
InChIInChI=1S/C13H22O2/c1-8-4-5-9-10(8)11(13(9,2)3)12-14-6-7-15-12/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyPAUUYMYSVZUNJI-LMLFDSFASA-N
MW210.32 g/mol
LogP2.68
Rot. Bonds1

About 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane

2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane (PubChem CID 24881905) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane
PubChem CID24881905
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane
SMILESC[C@@H]1CC[C@H]2[C@@H]1[C@H](C1OCCO1)C2(C)C
InChIInChI=1S/C13H22O2/c1-8-4-5-9-10(8)11(13(9,2)3)12-14-6-7-15-12/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyPAUUYMYSVZUNJI-LMLFDSFASA-N
XLogP2.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane?
The IUPAC name of 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane (CID 24881905) is 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane.
What is the SMILES notation for 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane?
The canonical SMILES for 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane is C[C@@H]1CC[C@H]2[C@@H]1[C@H](C1OCCO1)C2(C)C.
What is the InChIKey of 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane?
The InChIKey is PAUUYMYSVZUNJI-LMLFDSFASA-N. The full InChI is InChI=1S/C13H22O2/c1-8-4-5-9-10(8)11(13(9,2)3)12-14-6-7-15-12/h8-12H,4-7H2,1-3H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane?
2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane has a molecular weight of 210.32 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4R,5R,6S)-4,7,7-trimethyl-6-bicyclo[3.2.0]heptanyl]-1,3-dioxolane is sourced from PubChem (CID 24881905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).