6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde

C26H36O4 — CID 132534909

IUPAC6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
SMILESCOc1c(/C=C2\[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)cc2c(c1C=O)OC(C)(C)O2
InChIInChI=1S/C26H36O4/c1-16-9-10-21-24(2,3)11-8-12-26(21,6)19(16)13-17-14-20-23(30-25(4,5)29-20)18(15-27)22(17)28-7/h13-16,21H,8-12H2,1-7H3/b19-13+/t16-,21+,26-/m1/s1
InChIKeyCOMWWWNCJRLXQA-YGYGYDPWSA-N
MW412.57 g/mol
LogP6.66
Rot. Bonds3

About 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde

6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde (PubChem CID 132534909) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
PubChem CID132534909
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde
SMILESCOc1c(/C=C2\[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)cc2c(c1C=O)OC(C)(C)O2
InChIInChI=1S/C26H36O4/c1-16-9-10-21-24(2,3)11-8-12-26(21,6)19(16)13-17-14-20-23(30-25(4,5)29-20)18(15-27)22(17)28-7/h13-16,21H,8-12H2,1-7H3/b19-13+/t16-,21+,26-/m1/s1
InChIKeyCOMWWWNCJRLXQA-YGYGYDPWSA-N
XLogP6.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde (CID 132534909) is 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde is COc1c(/C=C2\[C@H](C)CC[C@H]3C(C)(C)CCC[C@]23C)cc2c(c1C=O)OC(C)(C)O2.
What is the InChIKey of 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is COMWWWNCJRLXQA-YGYGYDPWSA-N. The full InChI is InChI=1S/C26H36O4/c1-16-9-10-21-24(2,3)11-8-12-26(21,6)19(16)13-17-14-20-23(30-25(4,5)29-20)18(15-27)22(17)28-7/h13-16,21H,8-12H2,1-7H3/b19-13+/t16-,21+,26-/m1/s1.
What are the key properties of 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde?
6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 412.57 g/mol, XLogP of 6.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-[(2R,4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ylidene]methyl]-5-methoxy-2,2-dimethyl-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 132534909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).