(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde

C16H22O4 — CID 156582541

IUPAC(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde
SMILESCO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C=O)[C@H]21
InChIInChI=1S/C16H22O4/c1-15(2)7-4-8-16(9-17)11(15)6-5-10-12(16)14(19-3)20-13(10)18/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+,14+,16+/m0/s1
InChIKeyMOGUWQHPHAYPTJ-KLZCAUPSSA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds2

About (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde

(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde (PubChem CID 156582541) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde.

Molecular Properties

Compound Name(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde
PubChem CID156582541
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde
SMILESCO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C=O)[C@H]21
InChIInChI=1S/C16H22O4/c1-15(2)7-4-8-16(9-17)11(15)6-5-10-12(16)14(19-3)20-13(10)18/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+,14+,16+/m0/s1
InChIKeyMOGUWQHPHAYPTJ-KLZCAUPSSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde?
The IUPAC name of (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde (CID 156582541) is (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde.
What is the SMILES notation for (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde?
The canonical SMILES for (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde is CO[C@@H]1OC(=O)C2=CC[C@H]3C(C)(C)CCC[C@]3(C=O)[C@H]21.
What is the InChIKey of (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde?
The InChIKey is MOGUWQHPHAYPTJ-KLZCAUPSSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2)7-4-8-16(9-17)11(15)6-5-10-12(16)14(19-3)20-13(10)18/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+,14+,16+/m0/s1.
What are the key properties of (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde?
(1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde has a molecular weight of 278.35 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,9aR,9bR)-1-methoxy-6,6-dimethyl-3-oxo-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-9a-carbaldehyde is sourced from PubChem (CID 156582541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).