(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal

C13H20O3 — CID 71514168

IUPAC(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)C=O)[C@H]2C
InChIInChI=1S/C13H20O3/c1-8(7-14)12-10(3)11-6-5-9(2)13(4,15-11)16-12/h5,7-8,10-12H,6H2,1-4H3/t8-,10+,11-,12-,13-/m1/s1
InChIKeyKOKLLVMFPLWBRN-YHALQVAKSA-N
MW224.30 g/mol
LogP2.31
Rot. Bonds2

About (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal

(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal (PubChem CID 71514168) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
PubChem CID71514168
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal
SMILESCC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)C=O)[C@H]2C
InChIInChI=1S/C13H20O3/c1-8(7-14)12-10(3)11-6-5-9(2)13(4,15-11)16-12/h5,7-8,10-12H,6H2,1-4H3/t8-,10+,11-,12-,13-/m1/s1
InChIKeyKOKLLVMFPLWBRN-YHALQVAKSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4R,5R,6S)-2,2,5-trimethyl-6-[(E,2S)-4-methylhex-4-en-2-yl]-1,3-dioxan-4-yl]propanal
CID 23630430
[(Z)-3-[(4R,5S,6S)-2,2,5-trimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]but-2-enyl] 2,2-dimethylpropanoate
CID 10853589
(2S)-2-[(4R,5S,6R)-2,2,5-trimethyl-6-prop-1-en-2-yl-1,3-dioxan-4-yl]propanal
CID 14511001
(2R)-2-[(2R,4R,5S,6S)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
CID 15280454
(2R)-2-[(4R,5S,6R)-2,5-dimethyl-6-[(E)-prop-1-enyl]-1,3-dioxan-4-yl]propanal
CID 121003740

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal?
The IUPAC name of (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal (CID 71514168) is (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal.
What is the SMILES notation for (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal?
The canonical SMILES for (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal is CC1=CC[C@H]2O[C@]1(C)O[C@H]([C@H](C)C=O)[C@H]2C.
What is the InChIKey of (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal?
The InChIKey is KOKLLVMFPLWBRN-YHALQVAKSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(7-14)12-10(3)11-6-5-9(2)13(4,15-11)16-12/h5,7-8,10-12H,6H2,1-4H3/t8-,10+,11-,12-,13-/m1/s1.
What are the key properties of (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal?
(2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal has a molecular weight of 224.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R,3S,4S,5R)-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]propanal is sourced from PubChem (CID 71514168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).