(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

C20H26O5 — CID 71747582

IUPAC(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC=C[C@]23C(=O)O[C@H](OC4CCCCO4)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C20H26O5/c1-19(2)9-5-10-20-14(19)8-7-13(12-21)16(20)17(25-18(20)22)24-15-6-3-4-11-23-15/h5,7,10,12,14-17H,3-4,6,8-9,11H2,1-2H3/t14-,15?,16+,17-,20+/m0/s1
InChIKeyRXXSXAAKIAVPMH-NPEMIBDPSA-N
MW346.42 g/mol
LogP3.15
Rot. Bonds3

About (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 71747582) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
PubChem CID71747582
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC=C[C@]23C(=O)O[C@H](OC4CCCCO4)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C20H26O5/c1-19(2)9-5-10-20-14(19)8-7-13(12-21)16(20)17(25-18(20)22)24-15-6-3-4-11-23-15/h5,7,10,12,14-17H,3-4,6,8-9,11H2,1-2H3/t14-,15?,16+,17-,20+/m0/s1
InChIKeyRXXSXAAKIAVPMH-NPEMIBDPSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde with MolForge

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Related Compounds

Marasmal B
CID 71609075
(1S,7S,9S)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
CID 70693127
(1S,4S,9R,12S)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 101590143
Gymnodrimane C
CID 156582541
(1S,4R,9R,12R)-9-methyl-7-[(1S)-1,3,3-trimethylcyclohexyl]-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 163045430
Udalactarane A
CID 60201877
(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 71747583
(3S,3aR,6aS,10aS)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 76764260
(3S,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 76764490
(1S,7S,9S,12R)-5,5-dimethyl-12-(3-methylpentoxy)-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
CID 102289780
9-Methyl-7-(1,3,3-trimethylcyclohexyl)-2,11-dioxatricyclo[6.3.1.04,12]dodec-7-ene-3,10-dione
CID 14759830
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
CID 11486411

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (CID 71747582) is (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is CC1(C)CC=C[C@]23C(=O)O[C@H](OC4CCCCO4)[C@H]2C(C=O)=CC[C@@H]13.
What is the InChIKey of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is RXXSXAAKIAVPMH-NPEMIBDPSA-N. The full InChI is InChI=1S/C20H26O5/c1-19(2)9-5-10-20-14(19)8-7-13(12-21)16(20)17(25-18(20)22)24-15-6-3-4-11-23-15/h5,7,10,12,14-17H,3-4,6,8-9,11H2,1-2H3/t14-,15?,16+,17-,20+/m0/s1.
What are the key properties of (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 346.42 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10aR)-7,7-dimethyl-3-(oxan-2-yloxy)-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 71747582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).