(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane

C9H16O — CID 176862082

IUPAC(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CCC(C1)OC2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3/t8?,9-/m1/s1
InChIKeyHNRCOFZWCJWDRX-YGPZHTELSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds1

About (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane

(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane (PubChem CID 176862082) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
PubChem CID176862082
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
SMILESCC(C)[C@]12CCC(C1)OC2
InChIInChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3/t8?,9-/m1/s1
InChIKeyHNRCOFZWCJWDRX-YGPZHTELSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Methyl-4-(methylethyl)oxabicyclo[2.2.1]heptane
CID 129719615
1-(Difluoromethyl)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane
CID 176865867
2-Tert-butyl-5-methyl-2-propan-2-yloxolane
CID 69056926
2,2,3-Trimethyl-5-t-butyltetrahydrofuran
CID 12316889
6,6-Dimethyl-2-propan-2-yl-3-oxabicyclo[3.1.0]hexane
CID 14593320
1-Tert-butyl-3-methoxycyclopentane
CID 20600620
2-Tert-butyl-3,4,5-trimethyloxolane
CID 20707639
4,6,6-Trimethyl-2-oxabicyclo[2.2.1]heptane
CID 20735906
2,3,3,4,4-Pentamethyl-5-propan-2-yloxolane
CID 21024077
3-Tert-butyl-6-oxabicyclo[3.1.0]hexane
CID 21519612
2,5-Dimethyl-3-(2,2,3-trimethylcyclopentyl)oxolane
CID 22914098
2-Methyl-4-(2,2,3-trimethylcyclopentyl)oxolane
CID 22914114

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane (CID 176862082) is (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane is CC(C)[C@]12CCC(C1)OC2.
What is the InChIKey of (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
The InChIKey is HNRCOFZWCJWDRX-YGPZHTELSA-N. The full InChI is InChI=1S/C9H16O/c1-7(2)9-4-3-8(5-9)10-6-9/h7-8H,3-6H2,1-2H3/t8?,9-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane?
(4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane has a molecular weight of 140.23 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 176862082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).