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

C40H64O4 — CID 157344386

IUPAC2-[(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
SMILESCC1(C)[C@@H]2C[C@H]3OC3(C)[C@H]1C2.CC1(C)[C@H]2C[C@@H]3OC3(C)[C@@H]1C2.CC1=CC[C@@H](CC=O)C1(C)C.CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/4C10H16O/c2*1-9(2)6-4-7(9)10(3)8(5-6)11-10;2*1-8-4-5-9(6-7-11)10(8,2)3/h2*6-8H,4-5H2,1-3H3;2*4,7,9H,5-6H2,1-3H3/t2*6-,7-,8+,10?;2*9-/m1010/s1
InChIKeyBGTZMHZGLODVLK-KJKPTRSKSA-N
MW608.95 g/mol
LogP9.56
Rot. Bonds4

About 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

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 (PubChem CID 157344386) has the molecular formula C40H64O4 and a molecular weight of 608.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID157344386
Molecular FormulaC40H64O4
Molecular Weight608.95 g/mol
Exact Mass608.48
IUPAC Name2-[(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
SMILESCC1(C)[C@@H]2C[C@H]3OC3(C)[C@H]1C2.CC1(C)[C@H]2C[C@@H]3OC3(C)[C@@H]1C2.CC1=CC[C@@H](CC=O)C1(C)C.CC1=CC[C@H](CC=O)C1(C)C
InChIInChI=1S/4C10H16O/c2*1-9(2)6-4-7(9)10(3)8(5-6)11-10;2*1-8-4-5-9(6-7-11)10(8,2)3/h2*6-8H,4-5H2,1-3H3;2*4,7,9H,5-6H2,1-3H3/t2*6-,7-,8+,10?;2*9-/m1010/s1
InChIKeyBGTZMHZGLODVLK-KJKPTRSKSA-N
XLogP9.56
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.95
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(1S,2S,4S,6S)-2,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 5483707
(Z)-4-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-4-enal
CID 25004180
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
(2E)-2-[2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]ethylidene]pent-4-enal
CID 87758998
ethyl 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-enoate
CID 54467735
2-(4,6,6-trimethylcyclohex-3-en-1-yl)acetaldehyde
CID 15001755
(4S)-1,5,5-trimethyl-4-(nitrosomethyl)cyclopentene
CID 163857064
1,5,5-trimethyl-4-propylcyclopentene
CID 90979763
(1R)-2-[2-(2,2,3-trimethylcyclopent-3-en-1-yl)ethylidene]cyclohexan-1-ol
CID 67787792
(Z)-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile
CID 25003469
(E)-6-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-4-enenitrile
CID 25003466

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2C[C@H]3OC3(C)[C@H]1C2.CC1(C)[C@H]2C[C@@H]3OC3(C)[C@@H]1C2.CC1=CC[C@@H](CC=O)C1(C)C.CC1=CC[C@H](CC=O)C1(C)C.
What is the InChIKey of 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?
The InChIKey is BGTZMHZGLODVLK-KJKPTRSKSA-N. The full InChI is InChI=1S/4C10H16O/c2*1-9(2)6-4-7(9)10(3)8(5-6)11-10;2*1-8-4-5-9(6-7-11)10(8,2)3/h2*6-8H,4-5H2,1-3H3;2*4,7,9H,5-6H2,1-3H3/t2*6-,7-,8+,10?;2*9-/m1010/s1.
What are the key properties of 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?
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 has a molecular weight of 608.95 g/mol, XLogP of 9.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157344386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).