[(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

C16H28O5S — CID 101220377

IUPAC[(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
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2COS(C)(=O)=O
InChIInChI=1S/C16H28O5S/c1-10-15-13(16(19-2)21-10)8-11-6-4-5-7-12(11)14(15)9-20-22(3,17)18/h10-16H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-,16-/m0/s1
InChIKeyNNFLNLFKFAWTIQ-ISFQMUQJSA-N
MW332.46 g/mol
LogP2.41
Rot. Bonds4

About [(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

[(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 (PubChem CID 101220377) has the molecular formula C16H28O5S and a molecular weight of 332.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101220377
Molecular FormulaC16H28O5S
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC Name[(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
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2COS(C)(=O)=O
InChIInChI=1S/C16H28O5S/c1-10-15-13(16(19-2)21-10)8-11-6-4-5-7-12(11)14(15)9-20-22(3,17)18/h10-16H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-,16-/m0/s1
InChIKeyNNFLNLFKFAWTIQ-ISFQMUQJSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

1-methoxy-4-(methoxymethyl)-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 21337440
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
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
CID 130639759
(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
[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-methoxy-5-methylsulfonyloxyoxan-2-yl]methyl methanesulfonate
CID 124915579
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
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
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661
9-oxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
CID 535303
2,4-dioxabicyclo[3.3.1]nonan-3-ylmethyl methanesulfonate
CID 13071117
[(1S,2S,4S,5R,6S,7R)-7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
CID 98556082
[7-(methylsulfonyloxymethyl)-6-tricyclo[3.2.2.02,4]non-8-enyl]methyl methanesulfonate
CID 90482392

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@H]2COS(C)(=O)=O.
What is the InChIKey of [(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?
The InChIKey is NNFLNLFKFAWTIQ-ISFQMUQJSA-N. The full InChI is InChI=1S/C16H28O5S/c1-10-15-13(16(19-2)21-10)8-11-6-4-5-7-12(11)14(15)9-20-22(3,17)18/h10-16H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 332.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101220377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).