(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

C10H16O — CID 5483707

IUPAC(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESCC1(C)[C@@H]2C[C@@H]3O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10-/m0/s1
InChIKeyNQFUSWIGRKFAHK-GHCJXIJMSA-N
MW152.24 g/mol
LogP2.21
Rot. Bonds

About (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane

(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (PubChem CID 5483707) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.

Molecular Properties

Compound Name(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
PubChem CID5483707
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
SMILESCC1(C)[C@@H]2C[C@@H]3O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10-/m0/s1
InChIKeyNQFUSWIGRKFAHK-GHCJXIJMSA-N
XLogP2.21
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane with MolForge

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Related Compounds

(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;2-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde;(1R,4S,6R)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane;(1S,4R,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 157344386
4-tert-butyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 123353253
(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
(1R,6S,8R,11R)-2,4,4,11,14,14-hexamethyl-3,5-dioxatricyclo[6.5.1.02,6]tetradecane
CID 145389257
(2S,6R)-4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842231
4-ethenyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 12842229
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088
2-(7,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-2-yl)ethanol
CID 14167481
(1R,2R,6S,8R)-2,9,9-trimethyl-4-propan-2-yloxy-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 155904369
N-ethyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-amine
CID 175900624

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The IUPAC name of (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane (CID 5483707) is (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane.
What is the SMILES notation for (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The canonical SMILES for (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is CC1(C)[C@@H]2C[C@@H]3O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
The InChIKey is NQFUSWIGRKFAHK-GHCJXIJMSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10-/m0/s1.
What are the key properties of (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane?
(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane has a molecular weight of 152.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane is sourced from PubChem (CID 5483707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).