(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

C12H10O4S — CID 124787347

IUPAC(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1cccs1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C12H10O4S/c13-10(6-2-1-3-17-6)8-7-5-4-15-12(16-5)11(14)9(7)8/h1-3,5,7-9,12H,4H2/t5-,7+,8+,9+,12+/m1/s1
InChIKeyACMDDNLMMKJLPC-GCLGEZPSSA-N
MW250.27 g/mol
LogP1.12
Rot. Bonds2

About (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one

(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (PubChem CID 124787347) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.

Molecular Properties

Compound Name(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
PubChem CID124787347
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Name(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
SMILESO=C(c1cccs1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12
InChIInChI=1S/C12H10O4S/c13-10(6-2-1-3-17-6)8-7-5-4-15-12(16-5)11(14)9(7)8/h1-3,5,7-9,12H,4H2/t5-,7+,8+,9+,12+/m1/s1
InChIKeyACMDDNLMMKJLPC-GCLGEZPSSA-N
XLogP1.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one with MolForge

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Related Compounds

(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
3,5-dinitro-N-[(E)-[(1S,2S,3R,4R,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-ylidene]amino]benzamide
CID 124767452
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-thiophen-2-ylmethanone
CID 175855231
[2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-3-(thiophene-2-carbonyl)cyclopropyl]phenyl]cyclopropyl]-thiophen-2-ylmethanone
CID 10794720
azetidin-3-yl(thiophen-2-yl)methanone
CID 58080702
(3S)-5,5-dimethyl-3-(thiophene-2-carbonyl)oxolan-2-one
CID 155934347
(1R,2S,3S,13S,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11921140
N-(oxiran-2-ylmethyl)thiophene-2-carboxamide
CID 102548401
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149
azepan-2-yl(thiophen-2-yl)methanone
CID 116582716
1-oxa-9-thiaspiro[5.5]undecan-4-yl(thiophen-2-yl)methanone
CID 79912888
pyrrolidin-3-yl(thiophen-2-yl)methanone
CID 68933269

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The IUPAC name of (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one (CID 124787347) is (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one.
What is the SMILES notation for (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The canonical SMILES for (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is O=C(c1cccs1)[C@@H]1[C@H]2C(=O)[C@H]3OC[C@@H](O3)[C@@H]12.
What is the InChIKey of (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
The InChIKey is ACMDDNLMMKJLPC-GCLGEZPSSA-N. The full InChI is InChI=1S/C12H10O4S/c13-10(6-2-1-3-17-6)8-7-5-4-15-12(16-5)11(14)9(7)8/h1-3,5,7-9,12H,4H2/t5-,7+,8+,9+,12+/m1/s1.
What are the key properties of (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one?
(1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one has a molecular weight of 250.27 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S,6S)-3-(thiophene-2-carbonyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one is sourced from PubChem (CID 124787347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).