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

C15H18O4 — CID 71747583

IUPAC(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC=C[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H18O4/c1-14(2)6-3-7-15-10(14)5-4-9(8-16)11(15)12(17)19-13(15)18/h3-4,7-8,10-12,17H,5-6H2,1-2H3/t10-,11+,12-,15+/m0/s1
InChIKeyYCOOOJAVOAVALT-OZTPJHRESA-N
MW262.30 g/mol
LogP1.60
Rot. Bonds1

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

(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 71747583) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
PubChem CID71747583
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC=C[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H18O4/c1-14(2)6-3-7-15-10(14)5-4-9(8-16)11(15)12(17)19-13(15)18/h3-4,7-8,10-12,17H,5-6H2,1-2H3/t10-,11+,12-,15+/m0/s1
InChIKeyYCOOOJAVOAVALT-OZTPJHRESA-N
XLogP1.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,3aR,5aS,8aS,8bS)-5a,7,8,8a-Tetrahydro-3-hydroxy-7,7-dimethyl-1-oxo-3H,6H-3a,8b-methano-1H-indeno(4,5-c)furan-4-carboxaldehyde
CID 24839986
(+)-Marmasmic acid
CID 330358
Dendocarbin A
CID 10911949
Mniopetal F
CID 454857
Marasmal B
CID 71609075
Marasmal C
CID 71609159
10-Hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
CID 100034
Kuehneromycin A
CID 11334925
Fudecalone
CID 10332359
(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one
CID 15536200
Gymnodrimane C
CID 156582541
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (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) is (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-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](O)[C@H]2C(C=O)=CC[C@@H]13.
What is the InChIKey of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is YCOOOJAVOAVALT-OZTPJHRESA-N. The full InChI is InChI=1S/C15H18O4/c1-14(2)6-3-7-15-10(14)5-4-9(8-16)11(15)12(17)19-13(15)18/h3-4,7-8,10-12,17H,5-6H2,1-2H3/t10-,11+,12-,15+/m0/s1.
What are the key properties of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 262.30 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8-tetrahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 71747583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).