(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde

C15H18O5 — CID 11334925

IUPAC(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CCC(=O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1
InChIKeyMJBAYHFPSTXRRG-LIBKGXAOSA-N
MW278.30 g/mol
LogP1.00
Rot. Bonds1

About (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde

(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 11334925) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
PubChem CID11334925
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CCC(=O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1
InChIKeyMJBAYHFPSTXRRG-LIBKGXAOSA-N
XLogP1.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde (CID 11334925) is (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is CC1(C)CCC(=O)[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-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is MJBAYHFPSTXRRG-LIBKGXAOSA-N. The full InChI is InChI=1S/C15H18O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9,11-12,18H,4-6H2,1-2H3/t9-,11+,12-,15-/m0/s1.
What are the key properties of (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 278.30 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10aR)-3-hydroxy-7,7-dimethyl-1,10-dioxo-3,3a,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 11334925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).