1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran

C29H46O5 — CID 159619787

IUPAC1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
SMILESC=C1C2CCCCC2CC2C(OC)OC(C)C12.COC1OC(C)C2C(=O)C3CCCCC3CC12
InChIInChI=1S/C15H24O2.C14H22O3/c1-9-12-7-5-4-6-11(12)8-13-14(9)10(2)17-15(13)16-3;1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h10-15H,1,4-8H2,2-3H3;8-12,14H,3-7H2,1-2H3
InChIKeyMNTAJMBNGBATQU-UHFFFAOYSA-N
MW474.68 g/mol
LogP5.77
Rot. Bonds2

About 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran

1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran (PubChem CID 159619787) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran.

Molecular Properties

Compound Name1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
PubChem CID159619787
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
SMILESC=C1C2CCCCC2CC2C(OC)OC(C)C12.COC1OC(C)C2C(=O)C3CCCCC3CC12
InChIInChI=1S/C15H24O2.C14H22O3/c1-9-12-7-5-4-6-11(12)8-13-14(9)10(2)17-15(13)16-3;1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h10-15H,1,4-8H2,2-3H3;8-12,14H,3-7H2,1-2H3
InChIKeyMNTAJMBNGBATQU-UHFFFAOYSA-N
XLogP5.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran with MolForge

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Related Compounds

1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
CID 157459057
1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one
CID 142000458
(9S,15R,20R)-10,14-dimethyl-12-methylidenepentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 162288141
[(1S,3S,3aR,4R,4aS,8aR,9aS)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]methyl methanesulfonate
CID 101220377
1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 21337440
(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
CID 142000455
1a,1b,2,3,4,5,6,6a,7,7a-decahydrocyclopropa[a]azulen-1-one
CID 91232571
(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
CID 132503865
2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine
CID 59891020
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535
2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 143415964
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The IUPAC name of 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran (CID 159619787) is 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran.
What is the SMILES notation for 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The canonical SMILES for 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran is C=C1C2CCCCC2CC2C(OC)OC(C)C12.COC1OC(C)C2C(=O)C3CCCCC3CC12.
What is the InChIKey of 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
The InChIKey is MNTAJMBNGBATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C14H22O3/c1-9-12-7-5-4-6-11(12)8-13-14(9)10(2)17-15(13)16-3;1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h10-15H,1,4-8H2,2-3H3;8-12,14H,3-7H2,1-2H3.
What are the key properties of 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran?
1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran has a molecular weight of 474.68 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;1-methoxy-3-methyl-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran is sourced from PubChem (CID 159619787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).