(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane

C10H16O2 — CID 91753498

IUPAC(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESCC(C)[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeyLEZWCCRTFNBOBU-KATARQTJSA-N
MW168.24 g/mol
LogP1.73
Rot. Bonds1

About (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane

(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane (PubChem CID 91753498) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane.

Molecular Properties

Compound Name(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane
PubChem CID91753498
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane
SMILESCC(C)[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2
InChIInChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1
InChIKeyLEZWCCRTFNBOBU-KATARQTJSA-N
XLogP1.73
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane?
The IUPAC name of (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane (CID 91753498) is (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane.
What is the SMILES notation for (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane?
The canonical SMILES for (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane is CC(C)[C@@]12CC[C@]3(C)O[C@@H]3[C@@H]1O2.
What is the InChIKey of (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane?
The InChIKey is LEZWCCRTFNBOBU-KATARQTJSA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)10-5-4-9(3)7(11-9)8(10)12-10/h6-8H,4-5H2,1-3H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane?
(1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane has a molecular weight of 168.24 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,7S)-4-methyl-7-propan-2-yl-3,8-dioxatricyclo[5.1.0.02,4]octane is sourced from PubChem (CID 91753498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).