(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde

C21H29NO2 — CID 12966636

IUPAC(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C21H29NO2/c1-16-11-12-18-19(14-16)24-20(15-23)22(21(18,2)3)13-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-20H,11-14H2,1-3H3/b10-7+/t16-,18-,19-,20+/m1/s1
InChIKeyCIRQUOXPHSXGBW-PCDLTAKESA-N
MW327.47 g/mol
LogP4.14
Rot. Bonds4

About (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde

(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde (PubChem CID 12966636) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
PubChem CID12966636
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(C/C=C/c1ccccc1)C2(C)C
InChIInChI=1S/C21H29NO2/c1-16-11-12-18-19(14-16)24-20(15-23)22(21(18,2)3)13-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-20H,11-14H2,1-3H3/b10-7+/t16-,18-,19-,20+/m1/s1
InChIKeyCIRQUOXPHSXGBW-PCDLTAKESA-N
XLogP4.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The IUPAC name of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde (CID 12966636) is (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde.
What is the SMILES notation for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The canonical SMILES for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@@H](C=O)N(C/C=C/c1ccccc1)C2(C)C.
What is the InChIKey of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
The InChIKey is CIRQUOXPHSXGBW-PCDLTAKESA-N. The full InChI is InChI=1S/C21H29NO2/c1-16-11-12-18-19(14-16)24-20(15-23)22(21(18,2)3)13-7-10-17-8-5-4-6-9-17/h4-10,15-16,18-20H,11-14H2,1-3H3/b10-7+/t16-,18-,19-,20+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde?
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde has a molecular weight of 327.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine-2-carbaldehyde is sourced from PubChem (CID 12966636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).