(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol

C9H16O4S — CID 135039955

IUPAC(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol
SMILESC[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2S(=O)(=O)O1
InChIInChI=1S/C9H16O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h6-10H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyFSYFQYYQWXNCTK-XAVMHZPKSA-N
MW220.29 g/mol
LogP0.65
Rot. Bonds

About (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol

(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol (PubChem CID 135039955) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol.

Molecular Properties

Compound Name(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol
PubChem CID135039955
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol
SMILESC[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2S(=O)(=O)O1
InChIInChI=1S/C9H16O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h6-10H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
InChIKeyFSYFQYYQWXNCTK-XAVMHZPKSA-N
XLogP0.65
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol with MolForge

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Related Compounds

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CID 176720342
cis-(1R,3S)-3-methylcyclopentan-1-ol;ethane
CID 171838675
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
(1R,3R,4S)-3,4-dimethylcyclohexan-1-ol
CID 6994302
3-methylcyclopentan-1-ol;yttrium
CID 178142170
2-[(3-hydroxycyclopentyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 106129832
5-ethynyl-3-methyloxathiolane 2,2-dioxide
CID 89445891
2-(4-methylcyclohexyl)-1a,2,3,3a,4,5,6,7,7a,7b-decahydronaphtho[1,2-b]oxiren-6-ol
CID 142914652
(1R,3R,4S)-4-propan-2-ylcyclohexane-1,3-diol
CID 130918219
(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 7188325

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol?
The IUPAC name of (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol (CID 135039955) is (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol.
What is the SMILES notation for (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol?
The canonical SMILES for (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol is C[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2S(=O)(=O)O1.
What is the InChIKey of (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol?
The InChIKey is FSYFQYYQWXNCTK-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H16O4S/c1-6-4-7-2-3-8(10)5-9(7)14(11,12)13-6/h6-10H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol?
(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol has a molecular weight of 220.29 g/mol, XLogP of 0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol is sourced from PubChem (CID 135039955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).