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

C28H46O6 — CID 157459057

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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
SMILESCOC1OC(C)C2C(=O)C3CCCCC3CC12.COC1OC(C)C2C(O)C3CCCCC3CC12
InChIInChI=1S/C14H24O3.C14H22O3/c2*1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3;8-12,14H,3-7H2,1-2H3
InChIKeyBTRZWQZHMCRIGS-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.57
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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol

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 (PubChem CID 157459057) has the molecular formula C28H46O6 and a molecular weight of 478.67 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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol.

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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
PubChem CID157459057
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol
SMILESCOC1OC(C)C2C(=O)C3CCCCC3CC12.COC1OC(C)C2C(O)C3CCCCC3CC12
InChIInChI=1S/C14H24O3.C14H22O3/c2*1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3;8-12,14H,3-7H2,1-2H3
InChIKeyBTRZWQZHMCRIGS-UHFFFAOYSA-N
XLogP4.57
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol 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-4-methylidene-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran
CID 159619787
1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 21337440
[(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
1,3,7,7-tetramethyl-3,3a,4a,5,6,8,9,9a,10,10a-decahydro-1H-cyclohepta[f][2]benzofuran-4-one
CID 142000458
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
1a,1b,2,3,4,5,6,6a,7,7a-decahydrocyclopropa[a]azulen-1-one
CID 91232571
1,3,7,7-tetramethyl-1,3,3a,4,4a,5,6,8,9,9a,10,10a-dodecahydrocyclohepta[f][2]benzofuran-4-ol
CID 142000430
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
CID 142000455
(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
CID 132503865
2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 143415964
(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

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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol?
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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol (CID 157459057) 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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol.
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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol?
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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol is COC1OC(C)C2C(=O)C3CCCCC3CC12.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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol?
The InChIKey is BTRZWQZHMCRIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3.C14H22O3/c2*1-8-12-11(14(16-2)17-8)7-9-5-3-4-6-10(9)13(12)15/h8-15H,3-7H2,1-2H3;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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol?
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 has a molecular weight of 478.67 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-ol is sourced from PubChem (CID 157459057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).